[{"title":"Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries","user_id":"48467","abstract":[{"text":"Promising cathode materials for fluoride-ion batteries (FIBs) are 3d transition metal containing oxides with Ruddlesden-Popper-type structure. So far, multi-elemental compositions were not investigated, but could alternate electrochemical performance similar to what has been found for cathode materials for lithium-ion batteries. Within this study, we investigate RP type La2Ni0.75Co0.25O4.08 as an intercalation-based active cathode material for all-solid-state FIBs. We determine the structural changes of La2Ni0.75Co0.25O4.08 during fluoride intercalation / de-intercalation by ex-situ X-ray diffraction, which showed that F- insertion leads to transformation of the parent phase to three different phases. Changes in Ni and Co oxidation states and coordination environment were examined by X-ray absorption spectroscopy and magnetic measurements in order to understand the complex reaction behaviour of the phases in detail, showing that the two transition metals behave differently in the charging and discharging process. Under optimized operating conditions, a cycle life of 120 cycles at a critical cut-off capacity of 40 mAh g-1 against Pb/PbF2 was obtained, which is one of the highest observed for intercalation electrode materials in FIBs so far. The average Coulombic efficiencies ranged from 85% to 90%. Thus, La2Ni0.75Co0.25O4.08 could be a promising candidate for cycling-stable high-energy cathode materials for all-solid-state FIBs","lang":"eng"}],"publication_identifier":{"issn":["2050-7488","2050-7496"]},"publication_status":"published","date_created":"2024-03-07T10:01:09Z","status":"public","keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"publication":"Journal of Materials Chemistry A","department":[{"_id":"306"}],"author":[{"full_name":"Vanita, Vanita","first_name":"Vanita","last_name":"Vanita"},{"full_name":"Waidha, Aamir Iqbal","first_name":"Aamir Iqbal","last_name":"Waidha"},{"full_name":"Vasala, Sami","first_name":"Sami","last_name":"Vasala"},{"full_name":"Puphal, Pascal","first_name":"Pascal","last_name":"Puphal"},{"last_name":"Schoch","id":"48467","first_name":"Roland","full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289"},{"last_name":"Glatzel","first_name":"Pieter","full_name":"Glatzel, Pieter"},{"id":"47241","last_name":"Bauer","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"last_name":"Clemens","full_name":"Clemens, Oliver","first_name":"Oliver"}],"publisher":"Royal Society of Chemistry (RSC)","doi":"10.1039/d4ta00704b","date_updated":"2024-03-07T10:02:55Z","_id":"52346","year":"2024","citation":{"ama":"Vanita V, Waidha AI, Vasala S, et al. Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries. Journal of Materials Chemistry A. Published online 2024. doi:10.1039/d4ta00704b","apa":"Vanita, V., Waidha, A. I., Vasala, S., Puphal, P., Schoch, R., Glatzel, P., Bauer, M., & Clemens, O. (2024). Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries. Journal of Materials Chemistry A. https://doi.org/10.1039/d4ta00704b","chicago":"Vanita, Vanita, Aamir Iqbal Waidha, Sami Vasala, Pascal Puphal, Roland Schoch, Pieter Glatzel, Matthias Bauer, and Oliver Clemens. “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for All-Solid-State Fluoride Ion Batteries.” Journal of Materials Chemistry A, 2024. https://doi.org/10.1039/d4ta00704b.","bibtex":"@article{Vanita_Waidha_Vasala_Puphal_Schoch_Glatzel_Bauer_Clemens_2024, title={Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries}, DOI={10.1039/d4ta00704b}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Vanita, Vanita and Waidha, Aamir Iqbal and Vasala, Sami and Puphal, Pascal and Schoch, Roland and Glatzel, Pieter and Bauer, Matthias and Clemens, Oliver}, year={2024} }","mla":"Vanita, Vanita, et al. “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for All-Solid-State Fluoride Ion Batteries.” Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), 2024, doi:10.1039/d4ta00704b.","short":"V. Vanita, A.I. Waidha, S. Vasala, P. Puphal, R. Schoch, P. Glatzel, M. Bauer, O. Clemens, Journal of Materials Chemistry A (2024).","ieee":"V. Vanita et al., “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries,” Journal of Materials Chemistry A, 2024, doi: 10.1039/d4ta00704b."},"type":"journal_article","language":[{"iso":"eng"}]},{"date_updated":"2023-05-03T08:27:13Z","doi":"10.1149/1945-7111/acb2fa","language":[{"iso":"eng"}],"title":"Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries","department":[{"_id":"35"},{"_id":"306"}],"publication_identifier":{"issn":["0013-4651","1945-7111"]},"publication_status":"published","_id":"40981","intvolume":" 170","article_number":"010526","issue":"1","citation":{"short":"J. Kappler, G. Tonbul, R. Schoch, S. Murugan, M. Nowakowski, P.L. Lange, S.V. Klostermann, M. Bauer, T. Schleid, J. Kästner, M.R. Buchmeiser, Journal of The Electrochemical Society 170 (2023).","ieee":"J. Kappler et al., “Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries,” Journal of The Electrochemical Society, vol. 170, no. 1, Art. no. 010526, 2023, doi: 10.1149/1945-7111/acb2fa.","chicago":"Kappler, Julian, Güldeniz Tonbul, Roland Schoch, Saravanakumar Murugan, Michał Nowakowski, Pia Lena Lange, Sina Vanessa Klostermann, et al. “Understanding the Redox Mechanism of Sulfurized Poly(Acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries.” Journal of The Electrochemical Society 170, no. 1 (2023). https://doi.org/10.1149/1945-7111/acb2fa.","apa":"Kappler, J., Tonbul, G., Schoch, R., Murugan, S., Nowakowski, M., Lange, P. L., Klostermann, S. V., Bauer, M., Schleid, T., Kästner, J., & Buchmeiser, M. R. (2023). Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries. Journal of The Electrochemical Society, 170(1), Article 010526. https://doi.org/10.1149/1945-7111/acb2fa","ama":"Kappler J, Tonbul G, Schoch R, et al. Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries. Journal of The Electrochemical Society. 2023;170(1). doi:10.1149/1945-7111/acb2fa","bibtex":"@article{Kappler_Tonbul_Schoch_Murugan_Nowakowski_Lange_Klostermann_Bauer_Schleid_Kästner_et al._2023, title={Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries}, volume={170}, DOI={10.1149/1945-7111/acb2fa}, number={1010526}, journal={Journal of The Electrochemical Society}, publisher={The Electrochemical Society}, author={Kappler, Julian and Tonbul, Güldeniz and Schoch, Roland and Murugan, Saravanakumar and Nowakowski, Michał and Lange, Pia Lena and Klostermann, Sina Vanessa and Bauer, Matthias and Schleid, Thomas and Kästner, Johannes and et al.}, year={2023} }","mla":"Kappler, Julian, et al. “Understanding the Redox Mechanism of Sulfurized Poly(Acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries.” Journal of The Electrochemical Society, vol. 170, no. 1, 010526, The Electrochemical Society, 2023, doi:10.1149/1945-7111/acb2fa."},"type":"journal_article","year":"2023","abstract":[{"text":"Room temperature sodium-sulfur (RT Na-S) batteries are considered potential candidates for stationary power storage applications due to their low cost, broad active material availability and low toxicity. Challenges, such as high volume expansion of the S-cathode upon discharge, low electronic conductivity of S as active material and herewith limited rate capability as well as the shuttling of polysulfides (PSs) as intermediates often impede the cycle stability and practical application of Na-S batteries. Sulfurized poly(acrylonitrile) (SPAN) inherently inhibits the shuttling of PSs and shows compatibility with carbonate-based electrolytes, however, its exact redox mechanism remained unclear to date. Herein, we implement a commercially available and simple electrolyte into the Na-SPAN cell chemistry and demonstrate its high rate and cycle stability. Through the application of in situ techniques utilizing electronic impedance spectroscopy (EIS) and X-ray absorption spectroscopy (XAS) at different depths of charge and discharge, an insight into SPAN’s redox chemistry is obtained.","lang":"eng"}],"user_id":"89054","author":[{"last_name":"Kappler","full_name":"Kappler, Julian","first_name":"Julian"},{"id":"89054","last_name":"Tonbul","full_name":"Tonbul, Güldeniz","orcid":"0000-0002-0999-9995","first_name":"Güldeniz"},{"orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland","id":"48467","last_name":"Schoch"},{"last_name":"Murugan","first_name":"Saravanakumar","full_name":"Murugan, Saravanakumar"},{"id":"78878","last_name":"Nowakowski","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","first_name":"Michał"},{"full_name":"Lange, Pia Lena","first_name":"Pia Lena","last_name":"Lange"},{"full_name":"Klostermann, Sina Vanessa","first_name":"Sina Vanessa","last_name":"Klostermann"},{"id":"47241","last_name":"Bauer","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"last_name":"Schleid","full_name":"Schleid, Thomas","first_name":"Thomas"},{"last_name":"Kästner","first_name":"Johannes","full_name":"Kästner, Johannes"},{"full_name":"Buchmeiser, Michael Rudolf","first_name":"Michael Rudolf","last_name":"Buchmeiser"}],"publisher":"The Electrochemical Society","publication":"Journal of The Electrochemical Society","keyword":["Materials Chemistry","Electrochemistry","Surfaces","Coatings and Films","Condensed Matter Physics","Renewable Energy","Sustainability and the Environment","Electronic","Optical and Magnetic Materials"],"volume":170,"status":"public","date_created":"2023-01-30T16:08:15Z"},{"_id":"40982","date_updated":"2023-08-09T08:58:46Z","language":[{"iso":"eng"}],"type":"preprint","citation":{"apa":"Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., & Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In arxiv.","ama":"Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.","chicago":"Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.","bibtex":"@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }","mla":"Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.","short":"M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).","ieee":"M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023."},"year":"2023","user_id":"48467","title":"Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad","abstract":[{"text":"Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity.","lang":"eng"}],"date_created":"2023-01-30T16:08:46Z","status":"public","publication":"arxiv","department":[{"_id":"35"},{"_id":"306"}],"author":[{"orcid":"0000-0002-3734-7011","full_name":"Nowakowski, Michał","first_name":"Michał","id":"78878","last_name":"Nowakowski"},{"id":"38352","last_name":"Huber-Gedert","full_name":"Huber-Gedert, Marina","first_name":"Marina"},{"first_name":"Hossam","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","id":"60250"},{"last_name":"Kubicki","full_name":"Kubicki, Jacek","first_name":"Jacek"},{"last_name":"Kertem","first_name":"Ahmet","full_name":"Kertem, Ahmet"},{"full_name":"Lindner, Natalia","first_name":"Natalia","last_name":"Lindner"},{"last_name":"Khakhulin","first_name":"Dimitry","full_name":"Khakhulin, Dimitry"},{"full_name":"Lima, Frederico Alves","first_name":"Frederico Alves","last_name":"Lima"},{"full_name":"Choi, Tae-Kyu","first_name":"Tae-Kyu","last_name":"Choi"},{"last_name":"Biednov","first_name":"Mykola","full_name":"Biednov, Mykola"},{"first_name":"Natalia","full_name":"Piergies, Natalia","last_name":"Piergies"},{"full_name":"Zalden, Peter","first_name":"Peter","last_name":"Zalden"},{"last_name":"Kubicek","first_name":"Katerina","full_name":"Kubicek, Katerina"},{"last_name":"Rodriguez-Fernandez","full_name":"Rodriguez-Fernandez, Angel","first_name":"Angel"},{"first_name":"Mohammad Alaraby","full_name":"Salem, Mohammad Alaraby","last_name":"Salem"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Gawelda","first_name":"Wojciech","full_name":"Gawelda, Wojciech"},{"orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","first_name":"Matthias","id":"47241","last_name":"Bauer"}]},{"keyword":["Materials Chemistry","General Chemistry","Catalysis"],"publication":"New Journal of Chemistry","author":[{"last_name":"Prinz","first_name":"Nils","full_name":"Prinz, Nils"},{"full_name":"Strübbe, Sven","first_name":"Sven","id":"76968","last_name":"Strübbe"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"},{"first_name":"Mirijam","full_name":"Zobel, Mirijam","last_name":"Zobel"}],"publisher":"Royal Society of Chemistry (RSC)","date_created":"2023-06-06T07:33:35Z","status":"public","publication_identifier":{"issn":["1144-0546","1369-9261"]},"publication_status":"published","abstract":[{"lang":"eng","text":"For improved and rational design of catalysts, in-depth knowledge of their formation and structural evolution during synthesis is a key parameter. Thus, preparation of a Ni methanation catalyst derived from..."}],"user_id":"76968","title":"Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering","language":[{"iso":"eng"}],"year":"2023","citation":{"ieee":"N. Prinz, S. Strübbe, M. Bauer, and M. Zobel, “Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering,” New Journal of Chemistry, 2023, doi: 10.1039/d3nj00493g.","short":"N. Prinz, S. Strübbe, M. Bauer, M. Zobel, New Journal of Chemistry (2023).","bibtex":"@article{Prinz_Strübbe_Bauer_Zobel_2023, title={Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering}, DOI={10.1039/d3nj00493g}, journal={New Journal of Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Prinz, Nils and Strübbe, Sven and Bauer, Matthias and Zobel, Mirijam}, year={2023} }","mla":"Prinz, Nils, et al. “Structural Transitions during Ni Nanoparticle Formation by Decomposition of a Ni-Containing Metal-Organic Framework Using in-Situ Total Scattering.” New Journal of Chemistry, Royal Society of Chemistry (RSC), 2023, doi:10.1039/d3nj00493g.","ama":"Prinz N, Strübbe S, Bauer M, Zobel M. Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering. New Journal of Chemistry. Published online 2023. doi:10.1039/d3nj00493g","apa":"Prinz, N., Strübbe, S., Bauer, M., & Zobel, M. (2023). Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering. New Journal of Chemistry. https://doi.org/10.1039/d3nj00493g","chicago":"Prinz, Nils, Sven Strübbe, Matthias Bauer, and Mirijam Zobel. “Structural Transitions during Ni Nanoparticle Formation by Decomposition of a Ni-Containing Metal-Organic Framework Using in-Situ Total Scattering.” New Journal of Chemistry, 2023. https://doi.org/10.1039/d3nj00493g."},"type":"journal_article","date_updated":"2023-09-04T13:31:41Z","_id":"45480","doi":"10.1039/d3nj00493g"},{"doi":"10.1002/cphc.202300113","_id":"48167","date_updated":"2023-10-17T08:14:54Z","citation":{"ieee":"S. Strübbe, M. Nowakowski, R. Schoch, and M. Bauer, “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts,” ChemPhysChem, 2023, doi: 10.1002/cphc.202300113.","short":"S. Strübbe, M. Nowakowski, R. Schoch, M. Bauer, ChemPhysChem (2023).","mla":"Strübbe, Sven, et al. “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts.” ChemPhysChem, Wiley, 2023, doi:10.1002/cphc.202300113.","bibtex":"@article{Strübbe_Nowakowski_Schoch_Bauer_2023, title={High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts}, DOI={10.1002/cphc.202300113}, journal={ChemPhysChem}, publisher={Wiley}, author={Strübbe, Sven and Nowakowski, Michał and Schoch, Roland and Bauer, Matthias}, year={2023} }","ama":"Strübbe S, Nowakowski M, Schoch R, Bauer M. High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts. ChemPhysChem. Published online 2023. doi:10.1002/cphc.202300113","apa":"Strübbe, S., Nowakowski, M., Schoch, R., & Bauer, M. (2023). High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts. ChemPhysChem. https://doi.org/10.1002/cphc.202300113","chicago":"Strübbe, Sven, Michał Nowakowski, Roland Schoch, and Matthias Bauer. “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts.” ChemPhysChem, 2023. https://doi.org/10.1002/cphc.202300113."},"type":"journal_article","year":"2023","language":[{"iso":"eng"}],"title":"High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts","user_id":"76968","abstract":[{"text":"AbstractA new approach for the characterization of CO2 methanation catalysts prepared by thermal decomposition of a nickel MOF by hard X‐ray photon‐in/photon‐out spectroscopy in form of high energy resolution fluorescence detected X‐ray absorption near edge structure spectroscopy (HERFD‐XANES) and valence‐to‐core X‐ray emission (VtC‐XES) is presented. In contrast to conventional X‐ray absorption spectroscopy, the increased resolution of both methods allows a more precise phase determination of the final catalyst, which is influenced by the conditions during MOF decomposition.","lang":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1439-4235","1439-7641"]},"status":"public","date_created":"2023-10-17T08:14:08Z","publisher":"Wiley","author":[{"full_name":"Strübbe, Sven","first_name":"Sven","id":"76968","last_name":"Strübbe"},{"last_name":"Nowakowski","id":"78878","first_name":"Michał","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011"},{"orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland","id":"48467","last_name":"Schoch"},{"first_name":"Matthias","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","last_name":"Bauer","id":"47241"}],"keyword":["Physical and Theoretical Chemistry","Atomic and Molecular Physics","and Optics"],"publication":"ChemPhysChem"},{"language":[{"iso":"eng"}],"year":"2023","citation":{"bibtex":"@article{Bauer_2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, DOI={10.48550/ARXIV.2301.04425}, journal={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, author={Bauer, Matthias}, year={2023} }","mla":"Bauer, Matthias. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad, 2023, doi:10.48550/ARXIV.2301.04425.","apa":"Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. https://doi.org/10.48550/ARXIV.2301.04425","ama":"Bauer M. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Published online 2023. doi:10.48550/ARXIV.2301.04425","chicago":"Bauer, Matthias. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad, 2023. https://doi.org/10.48550/ARXIV.2301.04425.","ieee":"M. Bauer, “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad, 2023, doi: 10.48550/ARXIV.2301.04425.","short":"M. Bauer, Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad (2023)."},"type":"journal_article","doi":"10.48550/ARXIV.2301.04425","_id":"50144","date_updated":"2024-01-05T12:56:44Z","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2024-01-04T07:56:38Z","status":"public","publication":"Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad","author":[{"first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241"}],"user_id":"67287","title":"Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad"},{"abstract":[{"lang":"eng","text":"The use of iron as a replacement for noble metals in photochemical and photophysical applications is challenging due to the typically fast deactivation of short-lived catalytically active states. Recent success of a cyclometalated iron(III) complex utilizing a bis-tridentate ligand motif inspired the use of phenyl-1H-pyrazole as a bidentate ligand. Five complexes using the tris(1-phenylpyrazolato-N,C2)iron(III) complex scaffold are presented. In addition to the parent complex, four derivatives with functionalization in the meta-position of the phenyl ring are thoroughly investigated by single crystal diffractometry, UV-Vis-spectroscopy, and cyclic voltammetry. Advanced X-ray spectroscopy in the form of X-ray absorption and emission spectroscopy allows unique insights into the electronic structure as well as DFT calculations. The ligand design leads to overlapping MLCT and LMCT absorption bands, and emissive behavior is suppressed by low-lying MC states."}],"user_id":"44418","author":[{"full_name":"Hirschhausen, Tanja","first_name":"Tanja","last_name":"Hirschhausen"},{"last_name":"Fritsch","id":"44418","first_name":"Lorena","full_name":"Fritsch, Lorena"},{"last_name":"Lux","full_name":"Lux, Franziska","first_name":"Franziska"},{"last_name":"Steube","id":"40342","first_name":"Jakob","full_name":"Steube, Jakob","orcid":"0000-0003-3178-4429"},{"id":"48467","last_name":"Schoch","orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"last_name":"Egold","id":"101","first_name":"Hans","full_name":"Egold, Hans"},{"id":"47241","last_name":"Bauer","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","first_name":"Matthias"}],"publisher":"MDPI AG","keyword":["Inorganic Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"publication":"Inorganics","volume":11,"status":"public","date_created":"2023-08-16T14:44:37Z","_id":"46548","intvolume":" 11","article_number":"282","issue":"7","type":"journal_article","year":"2023","citation":{"chicago":"Hirschhausen, Tanja, Lorena Fritsch, Franziska Lux, Jakob Steube, Roland Schoch, Adam Neuba, Hans Egold, and Matthias Bauer. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics 11, no. 7 (2023). https://doi.org/10.3390/inorganics11070282.","ama":"Hirschhausen T, Fritsch L, Lux F, et al. Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics. 2023;11(7). doi:10.3390/inorganics11070282","apa":"Hirschhausen, T., Fritsch, L., Lux, F., Steube, J., Schoch, R., Neuba, A., Egold, H., & Bauer, M. (2023). Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics, 11(7), Article 282. https://doi.org/10.3390/inorganics11070282","bibtex":"@article{Hirschhausen_Fritsch_Lux_Steube_Schoch_Neuba_Egold_Bauer_2023, title={Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands}, volume={11}, DOI={10.3390/inorganics11070282}, number={7282}, journal={Inorganics}, publisher={MDPI AG}, author={Hirschhausen, Tanja and Fritsch, Lorena and Lux, Franziska and Steube, Jakob and Schoch, Roland and Neuba, Adam and Egold, Hans and Bauer, Matthias}, year={2023} }","mla":"Hirschhausen, Tanja, et al. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics, vol. 11, no. 7, 282, MDPI AG, 2023, doi:10.3390/inorganics11070282.","short":"T. Hirschhausen, L. Fritsch, F. Lux, J. Steube, R. Schoch, A. Neuba, H. Egold, M. Bauer, Inorganics 11 (2023).","ieee":"T. Hirschhausen et al., “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands,” Inorganics, vol. 11, no. 7, Art. no. 282, 2023, doi: 10.3390/inorganics11070282."},"title":"Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands","publication_identifier":{"issn":["2304-6740"]},"publication_status":"published","date_updated":"2024-03-07T09:36:34Z","doi":"10.3390/inorganics11070282","language":[{"iso":"eng"}]},{"issue":"13","_id":"46547","intvolume":" 13","citation":{"bibtex":"@article{Rogolino_Filho_Fritsch_Ardisson_da Silva_Atta Diab_Silva_Moraes_Forim_Bauer_et al._2023, title={Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions}, volume={13}, DOI={10.1021/acscatal.3c02092}, number={13}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Rogolino, Andrea and Filho, José B. G. and Fritsch, Lorena and Ardisson, José D. and da Silva, Marcos A. R. and Atta Diab, Gabriel Ali and Silva, Ingrid Fernandes and Moraes, Carlos André Ferreira and Forim, Moacir Rossi and Bauer, Matthias and et al.}, year={2023}, pages={8662–8669} }","mla":"Rogolino, Andrea, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis, vol. 13, no. 13, American Chemical Society (ACS), 2023, pp. 8662–69, doi:10.1021/acscatal.3c02092.","apa":"Rogolino, A., Filho, J. B. G., Fritsch, L., Ardisson, J. D., da Silva, M. A. R., Atta Diab, G. A., Silva, I. F., Moraes, C. A. F., Forim, M. R., Bauer, M., Kühne, T. D., Antonietti, M., & Teixeira, I. F. (2023). Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis, 13(13), 8662–8669. https://doi.org/10.1021/acscatal.3c02092","ama":"Rogolino A, Filho JBG, Fritsch L, et al. Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis. 2023;13(13):8662-8669. doi:10.1021/acscatal.3c02092","chicago":"Rogolino, Andrea, José B. G. Filho, Lorena Fritsch, José D. Ardisson, Marcos A. R. da Silva, Gabriel Ali Atta Diab, Ingrid Fernandes Silva, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis 13, no. 13 (2023): 8662–69. https://doi.org/10.1021/acscatal.3c02092.","ieee":"A. Rogolino et al., “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions,” ACS Catalysis, vol. 13, no. 13, pp. 8662–8669, 2023, doi: 10.1021/acscatal.3c02092.","short":"A. Rogolino, J.B.G. Filho, L. Fritsch, J.D. Ardisson, M.A.R. da Silva, G.A. Atta Diab, I.F. Silva, C.A.F. Moraes, M.R. Forim, M. Bauer, T.D. Kühne, M. Antonietti, I.F. Teixeira, ACS Catalysis 13 (2023) 8662–8669."},"type":"journal_article","year":"2023","page":"8662-8669","user_id":"44418","status":"public","date_created":"2023-08-16T14:44:11Z","volume":13,"publisher":"American Chemical Society (ACS)","author":[{"last_name":"Rogolino","full_name":"Rogolino, Andrea","first_name":"Andrea"},{"last_name":"Filho","first_name":"José B. G.","full_name":"Filho, José B. G."},{"first_name":"Lorena","full_name":"Fritsch, Lorena","last_name":"Fritsch","id":"44418"},{"last_name":"Ardisson","full_name":"Ardisson, José D.","first_name":"José D."},{"full_name":"da Silva, Marcos A. R.","first_name":"Marcos A. R.","last_name":"da Silva"},{"first_name":"Gabriel Ali","full_name":"Atta Diab, Gabriel Ali","last_name":"Atta Diab"},{"last_name":"Silva","first_name":"Ingrid Fernandes","full_name":"Silva, Ingrid Fernandes"},{"first_name":"Carlos André Ferreira","full_name":"Moraes, Carlos André Ferreira","last_name":"Moraes"},{"last_name":"Forim","full_name":"Forim, Moacir Rossi","first_name":"Moacir Rossi"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241","last_name":"Bauer"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"full_name":"Teixeira, Ivo F.","first_name":"Ivo F.","last_name":"Teixeira"}],"publication":"ACS Catalysis","keyword":["Catalysis","General Chemistry","pc2-ressources","Computing Resources Provided by the Paderborn Center for Parallel Computing"],"doi":"10.1021/acscatal.3c02092","date_updated":"2024-03-07T09:34:41Z","language":[{"iso":"eng"}],"title":"Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions","publication_status":"published","publication_identifier":{"issn":["2155-5435","2155-5435"]}},{"issue":"39","intvolume":" 62","_id":"52345","page":"15797-15808","type":"journal_article","year":"2023","citation":{"short":"W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer, S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808.","ieee":"W. R. Kitzmann et al., “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby,” Inorganic Chemistry, vol. 62, no. 39, pp. 15797–15808, 2023, doi: 10.1021/acs.inorgchem.3c02186.","chicago":"Kitzmann, Winald R., David Hunger, Antti-Pekka M. Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, and Katja Heinze. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry 62, no. 39 (2023): 15797–808. https://doi.org/10.1021/acs.inorgchem.3c02186.","ama":"Kitzmann WR, Hunger D, Reponen A-PM, et al. Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry. 2023;62(39):15797-15808. doi:10.1021/acs.inorgchem.3c02186","apa":"Kitzmann, W. R., Hunger, D., Reponen, A.-P. M., Förster, C., Schoch, R., Bauer, M., Feldmann, S., van Slageren, J., & Heinze, K. (2023). Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry, 62(39), 15797–15808. https://doi.org/10.1021/acs.inorgchem.3c02186","bibtex":"@article{Kitzmann_Hunger_Reponen_Förster_Schoch_Bauer_Feldmann_van Slageren_Heinze_2023, title={Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby}, volume={62}, DOI={10.1021/acs.inorgchem.3c02186}, number={39}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann, Sascha and van Slageren, Joris and Heinze, Katja}, year={2023}, pages={15797–15808} }","mla":"Kitzmann, Winald R., et al. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry, vol. 62, no. 39, American Chemical Society (ACS), 2023, pp. 15797–808, doi:10.1021/acs.inorgchem.3c02186."},"user_id":"48467","abstract":[{"lang":"eng","text":"Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes."}],"article_type":"original","date_created":"2024-03-07T09:57:30Z","status":"public","volume":62,"publication":"Inorganic Chemistry","keyword":["Inorganic Chemistry","Physical and Theoretical Chemistry"],"publisher":"American Chemical Society (ACS)","author":[{"last_name":"Kitzmann","first_name":"Winald R.","full_name":"Kitzmann, Winald R."},{"first_name":"David","full_name":"Hunger, David","last_name":"Hunger"},{"last_name":"Reponen","first_name":"Antti-Pekka M.","full_name":"Reponen, Antti-Pekka M."},{"first_name":"Christoph","full_name":"Förster, Christoph","last_name":"Förster"},{"orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland","id":"48467","last_name":"Schoch"},{"orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","first_name":"Matthias","id":"47241","last_name":"Bauer"},{"last_name":"Feldmann","first_name":"Sascha","full_name":"Feldmann, Sascha"},{"full_name":"van Slageren, Joris","first_name":"Joris","last_name":"van Slageren"},{"first_name":"Katja","full_name":"Heinze, Katja","last_name":"Heinze"}],"doi":"10.1021/acs.inorgchem.3c02186","date_updated":"2024-03-07T10:02:58Z","language":[{"iso":"eng"}],"title":"Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby","publication_status":"published","publication_identifier":{"issn":["0020-1669","1520-510X"]},"department":[{"_id":"306"}]},{"doi":"10.1002/cctc.202300871","date_updated":"2024-03-07T10:02:51Z","language":[{"iso":"eng"}],"title":"Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes","publication_status":"published","publication_identifier":{"issn":["1867-3880","1867-3899"]},"department":[{"_id":"306"}],"issue":"21","_id":"52344","intvolume":" 15","type":"journal_article","year":"2023","citation":{"ieee":"F. Ziegler et al., “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes,” ChemCatChem, vol. 15, no. 21, 2023, doi: 10.1002/cctc.202300871.","short":"F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023).","bibtex":"@article{Ziegler_Bruckner_Nowakowski_Bauer_Probst_Atwi_Buchmeiser_2023, title={Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes}, volume={15}, DOI={10.1002/cctc.202300871}, number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Ziegler, Felix and Bruckner, Johanna R. and Nowakowski, Michal and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }","mla":"Ziegler, Felix, et al. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem, vol. 15, no. 21, Wiley, 2023, doi:10.1002/cctc.202300871.","chicago":"Ziegler, Felix, Johanna R. Bruckner, Michal Nowakowski, Matthias Bauer, Patrick Probst, Boshra Atwi, and Michael R. Buchmeiser. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem 15, no. 21 (2023). https://doi.org/10.1002/cctc.202300871.","ama":"Ziegler F, Bruckner JR, Nowakowski M, et al. Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem. 2023;15(21). doi:10.1002/cctc.202300871","apa":"Ziegler, F., Bruckner, J. R., Nowakowski, M., Bauer, M., Probst, P., Atwi, B., & Buchmeiser, M. R. (2023). Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem, 15(21). https://doi.org/10.1002/cctc.202300871"},"user_id":"48467","article_type":"original","abstract":[{"text":"Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts.","lang":"eng"}],"volume":15,"status":"public","date_created":"2024-03-07T09:44:33Z","author":[{"last_name":"Ziegler","full_name":"Ziegler, Felix","first_name":"Felix"},{"last_name":"Bruckner","first_name":"Johanna R.","full_name":"Bruckner, Johanna R."},{"last_name":"Nowakowski","full_name":"Nowakowski, Michal","first_name":"Michal"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"},{"last_name":"Probst","full_name":"Probst, Patrick","first_name":"Patrick"},{"last_name":"Atwi","first_name":"Boshra","full_name":"Atwi, Boshra"},{"full_name":"Buchmeiser, Michael R.","first_name":"Michael R.","last_name":"Buchmeiser"}],"publisher":"Wiley","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"publication":"ChemCatChem"},{"author":[{"first_name":"Lorena","full_name":"Fritsch, Lorena","last_name":"Fritsch","id":"44418"},{"first_name":"Yannik","full_name":"Vukadinovic, Yannik","last_name":"Vukadinovic"},{"last_name":"Lang","first_name":"Moritz","full_name":"Lang, Moritz"},{"last_name":"Naumann","first_name":"Robert","full_name":"Naumann, Robert"},{"last_name":"Bertrams","first_name":"Maria-Sophie","full_name":"Bertrams, Maria-Sophie"},{"last_name":"Kruse","first_name":"Ayla","full_name":"Kruse, Ayla"},{"orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland","id":"48467","last_name":"Schoch"},{"last_name":"Müller","id":"54037","first_name":"Patrick","full_name":"Müller, Patrick","orcid":"0000-0003-1103-4073"},{"first_name":"Adam","full_name":"Neuba, Adam","last_name":"Neuba"},{"first_name":"Philipp","full_name":"Dierks, Philipp","last_name":"Dierks"},{"last_name":"Lochbrunner","first_name":"Stefan","full_name":"Lochbrunner, Stefan"},{"first_name":"Christoph","full_name":"Kerzig, Christoph","last_name":"Kerzig"},{"first_name":"Katja","full_name":"Heinze, Katja","last_name":"Heinze"},{"first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241"}],"publisher":"Wiley","department":[{"_id":"306"}],"keyword":["Organic Chemistry","Physical and Theoretical Chemistry","Analytical Chemistry","Computing Resources Provided by the Paderborn Center for Parallel Computing","pc2-ressources"],"publication":"ChemPhotoChem","status":"public","date_created":"2023-12-13T15:09:09Z","publication_identifier":{"issn":["2367-0932","2367-0932"]},"publication_status":"published","abstract":[{"text":"The effects of backbone amine functionalization in three new homoleptic C^N^C type ruthenium(II) complexes bearing a tridentate bis‐imidazole‐2‐ylidene pyridine ligand framework are characterized and studied by single crystal diffraction, electrochemistry, optical spectroscopy and transient absorption spectroscopy in combination with ab initio DFT calculations. Functionalization by dimethylamine groups in 4‐position of the pyridine backbone significantly influences the properties of the complexes as revealed by comparison with the unfunctionalized references. As a result of the amine functionalization, a higher molar absorption coefficient of the MLCT bands, a decreased photoluminescence quantum yield at room temperature together with a shortened excited state lifetime but an improved photostability is observed. Introduction of electron donating and withdrawing groups at the NHC unit modifies the electronic and optical properties, such as the oxidation potential, absorption and emission properties, and the lifetimes of the excited states.","lang":"eng"}],"user_id":"48467","title":"Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes","language":[{"iso":"eng"}],"citation":{"chicago":"Fritsch, Lorena, Yannik Vukadinovic, Moritz Lang, Robert Naumann, Maria-Sophie Bertrams, Ayla Kruse, Roland Schoch, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐RuII Complexes.” ChemPhotoChem, 2023. https://doi.org/10.1002/cptc.202300281.","apa":"Fritsch, L., Vukadinovic, Y., Lang, M., Naumann, R., Bertrams, M.-S., Kruse, A., Schoch, R., Müller, P., Neuba, A., Dierks, P., Lochbrunner, S., Kerzig, C., Heinze, K., & Bauer, M. (2023). Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes. ChemPhotoChem. https://doi.org/10.1002/cptc.202300281","ama":"Fritsch L, Vukadinovic Y, Lang M, et al. Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes. ChemPhotoChem. Published online 2023. doi:10.1002/cptc.202300281","mla":"Fritsch, Lorena, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐RuII Complexes.” ChemPhotoChem, Wiley, 2023, doi:10.1002/cptc.202300281.","bibtex":"@article{Fritsch_Vukadinovic_Lang_Naumann_Bertrams_Kruse_Schoch_Müller_Neuba_Dierks_et al._2023, title={Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes}, DOI={10.1002/cptc.202300281}, journal={ChemPhotoChem}, publisher={Wiley}, author={Fritsch, Lorena and Vukadinovic, Yannik and Lang, Moritz and Naumann, Robert and Bertrams, Maria-Sophie and Kruse, Ayla and Schoch, Roland and Müller, Patrick and Neuba, Adam and Dierks, Philipp and et al.}, year={2023} }","short":"L. Fritsch, Y. Vukadinovic, M. Lang, R. Naumann, M.-S. Bertrams, A. Kruse, R. Schoch, P. Müller, A. Neuba, P. Dierks, S. Lochbrunner, C. Kerzig, K. Heinze, M. Bauer, ChemPhotoChem (2023).","ieee":"L. Fritsch et al., “Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes,” ChemPhotoChem, 2023, doi: 10.1002/cptc.202300281."},"year":"2023","type":"journal_article","_id":"49608","date_updated":"2024-03-07T10:11:45Z","doi":"10.1002/cptc.202300281"},{"publication_identifier":{"issn":["1867-3880","1867-3899"]},"publication_status":"published","department":[{"_id":"35"},{"_id":"306"}],"title":"Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation","language":[{"iso":"eng"}],"doi":"10.1002/cctc.202101878","date_updated":"2023-01-31T08:00:47Z","status":"public","date_created":"2023-01-30T16:25:02Z","volume":14,"author":[{"last_name":"Weber","first_name":"Sebastian","full_name":"Weber, Sebastian"},{"last_name":"Zimmermann","first_name":"Ronny T.","full_name":"Zimmermann, Ronny T."},{"full_name":"Bremer, Jens","first_name":"Jens","last_name":"Bremer"},{"first_name":"Ken L.","full_name":"Abel, Ken L.","last_name":"Abel"},{"full_name":"Poppitz, David","first_name":"David","last_name":"Poppitz"},{"first_name":"Nils","full_name":"Prinz, Nils","last_name":"Prinz"},{"last_name":"Ilsemann","first_name":"Jan","full_name":"Ilsemann, Jan"},{"first_name":"Sven","full_name":"Wendholt, Sven","last_name":"Wendholt"},{"full_name":"Yang, Qingxin","first_name":"Qingxin","last_name":"Yang"},{"full_name":"Pashminehazar, Reihaneh","first_name":"Reihaneh","last_name":"Pashminehazar"},{"last_name":"Monaco","full_name":"Monaco, Federico","first_name":"Federico"},{"last_name":"Cloetens","first_name":"Peter","full_name":"Cloetens, Peter"},{"first_name":"Xiaohui","full_name":"Huang, Xiaohui","last_name":"Huang"},{"last_name":"Kübel","full_name":"Kübel, Christian","first_name":"Christian"},{"full_name":"Kondratenko, Evgenii","first_name":"Evgenii","last_name":"Kondratenko"},{"id":"47241","last_name":"Bauer","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"first_name":"Marcus","full_name":"Bäumer, Marcus","last_name":"Bäumer"},{"last_name":"Zobel","first_name":"Mirijam","full_name":"Zobel, Mirijam"},{"last_name":"Gläser","first_name":"Roger","full_name":"Gläser, Roger"},{"full_name":"Sundmacher, Kai","first_name":"Kai","last_name":"Sundmacher"},{"last_name":"Sheppard","first_name":"Thomas L.","full_name":"Sheppard, Thomas L."}],"publisher":"Wiley","publication":"ChemCatChem","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"user_id":"48467","abstract":[{"lang":"eng","text":"Increasing the metal-to-ligand charge transfer (MLCT) excited state lifetime of polypyridine iron(II) complexes can be achieved by lowering the ligand's π* orbital energy and by increasing the ligand field splitting. In the homo- and heteroleptic complexes [Fe(cpmp)2]2+ (12+) and [Fe(cpmp)(ddpd)]2+ (22+) with the tridentate ligands 6,2’’-carboxypyridyl-2,2’-methylamine-pyridyl-pyridine (cpmp) and N,N’-dimethyl-N,N’-di-pyridin-2-ylpyridine-2,6-diamine (ddpd) two or one dipyridyl ketone moieties provide low energy π* acceptor orbitals. A good metal-ligand orbital overlap to increase the ligand field splitting is achieved by optimizing the octahedricity through CO and NMe units between the coordinating pyridines which enable the formation of six-membered chelate rings. The push-pull ligand cpmp provides intra-ligand and ligand-to-ligand charge transfer (ILCT, LL'CT) excited states in addition to MLCT excited states. Ground and excited state properties of 12+ and 22+ were accessed by X-ray diffraction analyses, resonance Raman spectroscopy, (spectro)electrochemistry, EPR spectroscopy, X-ray emission spectroscopy, static and time-resolved IR and UV/Vis/NIR absorption spectroscopy as well as quantum chemical calculations."}],"year":"2022","type":"journal_article","citation":{"short":"S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Wendholt, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022).","ieee":"S. Weber et al., “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation,” ChemCatChem, vol. 14, no. 8, 2022, doi: 10.1002/cctc.202101878.","apa":"Weber, S., Zimmermann, R. T., Bremer, J., Abel, K. L., Poppitz, D., Prinz, N., Ilsemann, J., Wendholt, S., Yang, Q., Pashminehazar, R., Monaco, F., Cloetens, P., Huang, X., Kübel, C., Kondratenko, E., Bauer, M., Bäumer, M., Zobel, M., Gläser, R., … Sheppard, T. L. (2022). Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation. ChemCatChem, 14(8). https://doi.org/10.1002/cctc.202101878","ama":"Weber S, Zimmermann RT, Bremer J, et al. Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation. ChemCatChem. 2022;14(8). doi:10.1002/cctc.202101878","chicago":"Weber, Sebastian, Ronny T. Zimmermann, Jens Bremer, Ken L. Abel, David Poppitz, Nils Prinz, Jan Ilsemann, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation.” ChemCatChem 14, no. 8 (2022). https://doi.org/10.1002/cctc.202101878.","mla":"Weber, Sebastian, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation.” ChemCatChem, vol. 14, no. 8, Wiley, 2022, doi:10.1002/cctc.202101878.","bibtex":"@article{Weber_Zimmermann_Bremer_Abel_Poppitz_Prinz_Ilsemann_Wendholt_Yang_Pashminehazar_et al._2022, title={Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation}, volume={14}, DOI={10.1002/cctc.202101878}, number={8}, journal={ChemCatChem}, publisher={Wiley}, author={Weber, Sebastian and Zimmermann, Ronny T. and Bremer, Jens and Abel, Ken L. and Poppitz, David and Prinz, Nils and Ilsemann, Jan and Wendholt, Sven and Yang, Qingxin and Pashminehazar, Reihaneh and et al.}, year={2022} }"},"issue":"8","intvolume":" 14","_id":"40988"},{"language":[{"iso":"eng"}],"doi":"10.1021/acs.langmuir.2c01834","date_updated":"2023-01-31T08:00:11Z","publication_identifier":{"issn":["0743-7463","1520-5827"]},"publication_status":"published","department":[{"_id":"35"},{"_id":"306"}],"title":"Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina","year":"2022","citation":{"bibtex":"@article{Feng_Schaefer_Hellman_Di_Härelind_Bauer_Carlsson_2022, title={Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina}, volume={38}, DOI={10.1021/acs.langmuir.2c01834}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Feng, Yanyue and Schaefer, Andreas and Hellman, Anders and Di, Mengqiao and Härelind, Hanna and Bauer, Matthias and Carlsson, Per-Anders}, year={2022}, pages={12859–12870} }","mla":"Feng, Yanyue, et al. “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina.” Langmuir, vol. 38, no. 42, American Chemical Society (ACS), 2022, pp. 12859–70, doi:10.1021/acs.langmuir.2c01834.","chicago":"Feng, Yanyue, Andreas Schaefer, Anders Hellman, Mengqiao Di, Hanna Härelind, Matthias Bauer, and Per-Anders Carlsson. “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina.” Langmuir 38, no. 42 (2022): 12859–70. https://doi.org/10.1021/acs.langmuir.2c01834.","apa":"Feng, Y., Schaefer, A., Hellman, A., Di, M., Härelind, H., Bauer, M., & Carlsson, P.-A. (2022). Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina. Langmuir, 38(42), 12859–12870. https://doi.org/10.1021/acs.langmuir.2c01834","ama":"Feng Y, Schaefer A, Hellman A, et al. Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina. Langmuir. 2022;38(42):12859-12870. doi:10.1021/acs.langmuir.2c01834","ieee":"Y. Feng et al., “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina,” Langmuir, vol. 38, no. 42, pp. 12859–12870, 2022, doi: 10.1021/acs.langmuir.2c01834.","short":"Y. Feng, A. Schaefer, A. Hellman, M. Di, H. Härelind, M. Bauer, P.-A. Carlsson, Langmuir 38 (2022) 12859–12870."},"type":"journal_article","page":"12859-12870","issue":"42","intvolume":" 38","_id":"40984","volume":38,"status":"public","date_created":"2023-01-30T16:22:57Z","publisher":"American Chemical Society (ACS)","author":[{"first_name":"Yanyue","full_name":"Feng, Yanyue","last_name":"Feng"},{"last_name":"Schaefer","first_name":"Andreas","full_name":"Schaefer, Andreas"},{"last_name":"Hellman","first_name":"Anders","full_name":"Hellman, Anders"},{"last_name":"Di","full_name":"Di, Mengqiao","first_name":"Mengqiao"},{"last_name":"Härelind","first_name":"Hanna","full_name":"Härelind, Hanna"},{"first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241"},{"full_name":"Carlsson, Per-Anders","first_name":"Per-Anders","last_name":"Carlsson"}],"publication":"Langmuir","keyword":["Electrochemistry","Spectroscopy","Surfaces and Interfaces","Condensed Matter Physics","General Materials Science"],"user_id":"48467","abstract":[{"text":"A two-step seeded-growth method was refined to synthesize Au@Pd core@shell nanoparticles with thin Pd shells, which were then deposited onto alumina to obtain a supported Au@Pd/Al2O3 catalyst active for prototypical CO oxidation. By the strict control of temperature and Pd/Au molar ratio and the use of l-ascorbic acid for making both Au cores and Pd shells, a 1.5 nm Pd layer is formed around the Au core, as evidenced by transmission electron microscopy and energy-dispersive spectroscopy. The core@shell structure and the Pd shell remain intact upon deposition onto alumina and after being used for CO oxidation, as revealed by additional X-ray diffraction and X-ray photoemission spectroscopy before and after the reaction. The Pd shell surface was characterized with in situ infrared (IR) spectroscopy using CO as a chemical probe during CO adsorption–desorption. The IR bands for CO ad-species on the Pd shell suggest that the shell exposes mostly low-index surfaces, likely Pd(111) as the majority facet. Generally, the IR bands are blue-shifted as compared to conventional Pd/alumina catalysts, which may be due to the different support materials for Pd, Au versus Al2O3, and/or less strain of the Pd shell. Frequencies obtained from density functional calculations suggest the latter to be significant. Further, the catalytic CO oxidation ignition-extinction processes were followed by in situ IR, which shows the common CO poisoning and kinetic behavior associated with competitive adsorption of CO and O2 that is typically observed for noble metal catalysts.","lang":"eng"}]},{"language":[{"iso":"eng"}],"doi":"10.1039/d2ja00232a","date_updated":"2023-01-31T08:01:02Z","publication_identifier":{"issn":["0267-9477","1364-5544"]},"publication_status":"published","department":[{"_id":"35"},{"_id":"306"}],"title":"High resolution off resonant spectroscopy as a probe of the oxidation state","page":"2383-2391","citation":{"ieee":"M. Nowakowski, A. Kalinko, J. Szlachetko, R. Fanselow, and M. Bauer, “High resolution off resonant spectroscopy as a probe of the oxidation state,” Journal of Analytical Atomic Spectrometry, vol. 37, no. 11, pp. 2383–2391, 2022, doi: 10.1039/d2ja00232a.","short":"M. Nowakowski, A. Kalinko, J. Szlachetko, R. Fanselow, M. Bauer, Journal of Analytical Atomic Spectrometry 37 (2022) 2383–2391.","mla":"Nowakowski, Michal, et al. “High Resolution off Resonant Spectroscopy as a Probe of the Oxidation State.” Journal of Analytical Atomic Spectrometry, vol. 37, no. 11, Royal Society of Chemistry (RSC), 2022, pp. 2383–91, doi:10.1039/d2ja00232a.","bibtex":"@article{Nowakowski_Kalinko_Szlachetko_Fanselow_Bauer_2022, title={High resolution off resonant spectroscopy as a probe of the oxidation state}, volume={37}, DOI={10.1039/d2ja00232a}, number={11}, journal={Journal of Analytical Atomic Spectrometry}, publisher={Royal Society of Chemistry (RSC)}, author={Nowakowski, Michal and Kalinko, Aleksandr and Szlachetko, Jakub and Fanselow, Rafał and Bauer, Matthias}, year={2022}, pages={2383–2391} }","apa":"Nowakowski, M., Kalinko, A., Szlachetko, J., Fanselow, R., & Bauer, M. (2022). High resolution off resonant spectroscopy as a probe of the oxidation state. Journal of Analytical Atomic Spectrometry, 37(11), 2383–2391. https://doi.org/10.1039/d2ja00232a","ama":"Nowakowski M, Kalinko A, Szlachetko J, Fanselow R, Bauer M. High resolution off resonant spectroscopy as a probe of the oxidation state. Journal of Analytical Atomic Spectrometry. 2022;37(11):2383-2391. doi:10.1039/d2ja00232a","chicago":"Nowakowski, Michal, Aleksandr Kalinko, Jakub Szlachetko, Rafał Fanselow, and Matthias Bauer. “High Resolution off Resonant Spectroscopy as a Probe of the Oxidation State.” Journal of Analytical Atomic Spectrometry 37, no. 11 (2022): 2383–91. https://doi.org/10.1039/d2ja00232a."},"year":"2022","type":"journal_article","issue":"11","_id":"40986","intvolume":" 37","volume":37,"date_created":"2023-01-30T16:24:06Z","status":"public","publication":"Journal of Analytical Atomic Spectrometry","keyword":["Spectroscopy","Analytical Chemistry"],"author":[{"first_name":"Michal","full_name":"Nowakowski, Michal","last_name":"Nowakowski"},{"full_name":"Kalinko, Aleksandr","first_name":"Aleksandr","last_name":"Kalinko"},{"last_name":"Szlachetko","full_name":"Szlachetko, Jakub","first_name":"Jakub"},{"last_name":"Fanselow","full_name":"Fanselow, Rafał","first_name":"Rafał"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"}],"publisher":"Royal Society of Chemistry (RSC)","user_id":"48467","abstract":[{"lang":"eng","text":"Currently, chemistry and physics are strongly dependent on the concept of the oxidation state. While the formal oxidation state is easily evaluated, the real physical oxidation state value is often difficult to determine and significantly varies from the formal values. Determination of the ionization threshold in X-ray absorption spectroscopy (XANES) relies on the absorption edge position and sometimes poses limitations, mainly due to the edge resonances. Moreover, the lower energy states can be probed only within x-soft or XUV photons providing only surface state information of probed materials. Here, we employ high energy resolution off-resonant spectroscopy to determine both 1s and 3p binding energies of Fe-based materials and therefore correlate to their physical oxidation state. The results are compared to the ones obtained with classical X-ray absorption, X-ray emission, and photoelectron spectroscopies. The observed differences in binding energies are discussed in a frame of initial and final state interactions with the atom's electronic configurations. The presented methodology is discussed towards potential use to single-shot experiments and application at X-ray free-electron lasers. Alternatively, core level X-ray emission spectroscopy can be used, but the emission line positions are strongly affected by spin-orbit interaction. However, due to the energy transfer from the photon to the excited core electron, the same information as in XANES is probed in high energy resolution off-resonant spectroscopy (HEROS). Based on the Kramers–Heisenberg theory, we propose a new approach for ionization threshold determination which is free of the limitations encountered in XANES-based determination of the core state energy. Namely, the value of core state energy can be determined analytically using a few HEROS spectra recorded with significantly higher spectral resolution. This approach provides a basis for the universal physical oxidation state determination method."}]},{"user_id":"48467","abstract":[{"lang":"eng","text":"Understanding high-temperature unconventional superconductivity has become a long-lasting problem in which the cuprates stand as central reference materials. Given this impasse, the recent discovery of superconductivity in analogous nickelate thin films represents a fundamental breakthrough calling for the identification of additional materials in this class. In particular, thermodynamically more robust systems are required to “upgrade” nickelate superconductors from thin films to bulk samples. Here, we contribute in this direction by reporting the synthesis of the new single-layer T′ Pr2NiO3F compound, assessing this synthesis in relation to the only previous T′ nickelate La2NiO3F, and analyzing the electronic properties across the R2NiO3F series (R = La–Lu) via first-principles calculations. We find that these mixed anion systems have a comparatively high degree of stability and their synthesis enables a fine-tuning of their composition as inferred from their characterization. Furthermore, we find that these unprecedented square-planar nickelates hold great promise as prospective superconductors due to their exceptional electronic structure."}],"date_created":"2023-01-30T16:44:52Z","status":"public","volume":34,"publication":"Chemistry of Materials","keyword":["Materials Chemistry","General Chemical Engineering","General Chemistry"],"author":[{"full_name":"Wissel, Kerstin","first_name":"Kerstin","last_name":"Wissel"},{"last_name":"Bernardini","full_name":"Bernardini, Fabio","first_name":"Fabio"},{"last_name":"Oh","first_name":"Heesu","full_name":"Oh, Heesu"},{"first_name":"Sami","full_name":"Vasala, Sami","last_name":"Vasala"},{"orcid":"0000-0003-2061-7289","full_name":"Schoch, Roland","first_name":"Roland","id":"48467","last_name":"Schoch"},{"first_name":"Björn","full_name":"Blaschkowski, Björn","last_name":"Blaschkowski"},{"full_name":"Glatzel, Pieter","first_name":"Pieter","last_name":"Glatzel"},{"id":"47241","last_name":"Bauer","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias","first_name":"Matthias"},{"first_name":"Oliver","full_name":"Clemens, Oliver","last_name":"Clemens"},{"last_name":"Cano","first_name":"Andrés","full_name":"Cano, Andrés"}],"publisher":"American Chemical Society (ACS)","issue":"16","intvolume":" 34","_id":"40993","page":"7201-7209","type":"journal_article","year":"2022","citation":{"mla":"Wissel, Kerstin, et al. “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series.” Chemistry of Materials, vol. 34, no. 16, American Chemical Society (ACS), 2022, pp. 7201–09, doi:10.1021/acs.chemmater.2c00726.","bibtex":"@article{Wissel_Bernardini_Oh_Vasala_Schoch_Blaschkowski_Glatzel_Bauer_Clemens_Cano_2022, title={Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series}, volume={34}, DOI={10.1021/acs.chemmater.2c00726}, number={16}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Wissel, Kerstin and Bernardini, Fabio and Oh, Heesu and Vasala, Sami and Schoch, Roland and Blaschkowski, Björn and Glatzel, Pieter and Bauer, Matthias and Clemens, Oliver and Cano, Andrés}, year={2022}, pages={7201–7209} }","chicago":"Wissel, Kerstin, Fabio Bernardini, Heesu Oh, Sami Vasala, Roland Schoch, Björn Blaschkowski, Pieter Glatzel, Matthias Bauer, Oliver Clemens, and Andrés Cano. “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series.” Chemistry of Materials 34, no. 16 (2022): 7201–9. https://doi.org/10.1021/acs.chemmater.2c00726.","ama":"Wissel K, Bernardini F, Oh H, et al. Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series. Chemistry of Materials. 2022;34(16):7201-7209. doi:10.1021/acs.chemmater.2c00726","apa":"Wissel, K., Bernardini, F., Oh, H., Vasala, S., Schoch, R., Blaschkowski, B., Glatzel, P., Bauer, M., Clemens, O., & Cano, A. (2022). Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series. Chemistry of Materials, 34(16), 7201–7209. https://doi.org/10.1021/acs.chemmater.2c00726","ieee":"K. Wissel et al., “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series,” Chemistry of Materials, vol. 34, no. 16, pp. 7201–7209, 2022, doi: 10.1021/acs.chemmater.2c00726.","short":"K. Wissel, F. Bernardini, H. Oh, S. Vasala, R. Schoch, B. Blaschkowski, P. Glatzel, M. Bauer, O. Clemens, A. Cano, Chemistry of Materials 34 (2022) 7201–7209."},"title":"Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series","publication_status":"published","publication_identifier":{"issn":["0897-4756","1520-5002"]},"department":[{"_id":"35"},{"_id":"306"}],"doi":"10.1021/acs.chemmater.2c00726","date_updated":"2023-01-31T08:01:26Z","language":[{"iso":"eng"}]},{"doi":"10.1002/chem.202201858","date_updated":"2023-01-31T08:00:32Z","language":[{"iso":"eng"}],"title":"Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry","publication_identifier":{"issn":["0947-6539","1521-3765"]},"publication_status":"published","department":[{"_id":"35"},{"_id":"306"}],"issue":"57","_id":"40985","intvolume":" 28","citation":{"short":"J. Moll, R. Naumann, L. Sorge, C. Förster, N. Gessner, L. Burkhardt, N. Ugur, P. Nuernberger, W. Seidel, C. Ramanan, M. Bauer, K. Heinze, Chemistry – A European Journal 28 (2022).","ieee":"J. Moll et al., “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry,” Chemistry – A European Journal, vol. 28, no. 57, 2022, doi: 10.1002/chem.202201858.","chicago":"Moll, Johannes, Robert Naumann, Lukas Sorge, Christoph Förster, Niklas Gessner, Lukas Burkhardt, Naz Ugur, et al. “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry.” Chemistry – A European Journal 28, no. 57 (2022). https://doi.org/10.1002/chem.202201858.","ama":"Moll J, Naumann R, Sorge L, et al. Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry. Chemistry – A European Journal. 2022;28(57). doi:10.1002/chem.202201858","apa":"Moll, J., Naumann, R., Sorge, L., Förster, C., Gessner, N., Burkhardt, L., Ugur, N., Nuernberger, P., Seidel, W., Ramanan, C., Bauer, M., & Heinze, K. (2022). Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry. Chemistry – A European Journal, 28(57). https://doi.org/10.1002/chem.202201858","bibtex":"@article{Moll_Naumann_Sorge_Förster_Gessner_Burkhardt_Ugur_Nuernberger_Seidel_Ramanan_et al._2022, title={Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry}, volume={28}, DOI={10.1002/chem.202201858}, number={57}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Moll, Johannes and Naumann, Robert and Sorge, Lukas and Förster, Christoph and Gessner, Niklas and Burkhardt, Lukas and Ugur, Naz and Nuernberger, Patrick and Seidel, Wolfram and Ramanan, Charusheela and et al.}, year={2022} }","mla":"Moll, Johannes, et al. “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry.” Chemistry – A European Journal, vol. 28, no. 57, Wiley, 2022, doi:10.1002/chem.202201858."},"year":"2022","type":"journal_article","user_id":"48467","volume":28,"date_created":"2023-01-30T16:23:37Z","status":"public","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"publication":"Chemistry – A European Journal","publisher":"Wiley","author":[{"last_name":"Moll","full_name":"Moll, Johannes","first_name":"Johannes"},{"last_name":"Naumann","full_name":"Naumann, Robert","first_name":"Robert"},{"last_name":"Sorge","first_name":"Lukas","full_name":"Sorge, Lukas"},{"full_name":"Förster, Christoph","first_name":"Christoph","last_name":"Förster"},{"last_name":"Gessner","first_name":"Niklas","full_name":"Gessner, Niklas"},{"orcid":"0000-0003-0747-9811","full_name":"Burkhardt, Lukas","first_name":"Lukas","id":"54038","last_name":"Burkhardt"},{"last_name":"Ugur","first_name":"Naz","full_name":"Ugur, Naz"},{"full_name":"Nuernberger, Patrick","first_name":"Patrick","last_name":"Nuernberger"},{"last_name":"Seidel","first_name":"Wolfram","full_name":"Seidel, Wolfram"},{"last_name":"Ramanan","full_name":"Ramanan, Charusheela","first_name":"Charusheela"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"},{"first_name":"Katja","full_name":"Heinze, Katja","last_name":"Heinze"}]},{"language":[{"iso":"eng"}],"date_updated":"2023-08-17T06:57:31Z","doi":"10.3390/catal12060675","department":[{"_id":"35"},{"_id":"306"},{"_id":"15"}],"publication_identifier":{"issn":["2073-4344"]},"publication_status":"published","title":"Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation","citation":{"bibtex":"@article{Schlicher_Prinz_Bürger_Omlor_Singer_Zobel_Schoch_Lindner_Schünemann_Kureti_et al._2022, title={Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation}, volume={12}, DOI={10.3390/catal12060675}, number={6675}, journal={Catalysts}, publisher={MDPI AG}, author={Schlicher, Steffen and Prinz, Nils and Bürger, Julius and Omlor, Andreas and Singer, Christian and Zobel, Mirijam and Schoch, Roland and Lindner, Jörg K. N. and Schünemann, Volker and Kureti, Sven and et al.}, year={2022} }","mla":"Schlicher, Steffen, et al. “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation.” Catalysts, vol. 12, no. 6, 675, MDPI AG, 2022, doi:10.3390/catal12060675.","apa":"Schlicher, S., Prinz, N., Bürger, J., Omlor, A., Singer, C., Zobel, M., Schoch, R., Lindner, J. K. N., Schünemann, V., Kureti, S., & Bauer, M. (2022). Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation. Catalysts, 12(6), Article 675. https://doi.org/10.3390/catal12060675","ama":"Schlicher S, Prinz N, Bürger J, et al. Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation. Catalysts. 2022;12(6). doi:10.3390/catal12060675","chicago":"Schlicher, Steffen, Nils Prinz, Julius Bürger, Andreas Omlor, Christian Singer, Mirijam Zobel, Roland Schoch, et al. “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation.” Catalysts 12, no. 6 (2022). https://doi.org/10.3390/catal12060675.","ieee":"S. Schlicher et al., “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation,” Catalysts, vol. 12, no. 6, Art. no. 675, 2022, doi: 10.3390/catal12060675.","short":"S. Schlicher, N. Prinz, J. Bürger, A. Omlor, C. Singer, M. Zobel, R. Schoch, J.K.N. Lindner, V. Schünemann, S. Kureti, M. Bauer, Catalysts 12 (2022)."},"type":"journal_article","year":"2022","intvolume":" 12","_id":"40987","article_number":"675","issue":"6","publisher":"MDPI AG","author":[{"first_name":"Steffen","full_name":"Schlicher, Steffen","last_name":"Schlicher"},{"full_name":"Prinz, Nils","first_name":"Nils","last_name":"Prinz"},{"last_name":"Bürger","id":"46952","first_name":"Julius","full_name":"Bürger, Julius"},{"last_name":"Omlor","first_name":"Andreas","full_name":"Omlor, Andreas"},{"first_name":"Christian","full_name":"Singer, Christian","last_name":"Singer"},{"full_name":"Zobel, Mirijam","first_name":"Mirijam","last_name":"Zobel"},{"first_name":"Roland","full_name":"Schoch, Roland","orcid":"0000-0003-2061-7289","last_name":"Schoch","id":"48467"},{"id":"20797","last_name":"Lindner","full_name":"Lindner, Jörg K. N.","first_name":"Jörg K. N."},{"last_name":"Schünemann","full_name":"Schünemann, Volker","first_name":"Volker"},{"last_name":"Kureti","full_name":"Kureti, Sven","first_name":"Sven"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241","last_name":"Bauer"}],"publication":"Catalysts","keyword":["Physical and Theoretical Chemistry","Catalysis","General Environmental Science","Key"],"volume":12,"status":"public","date_created":"2023-01-30T16:24:41Z","abstract":[{"text":"et al., “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad,” Chemistry – A European Journal, vol. 27, no. 38, pp. 9905–9918, 2021, doi: 10.1002/chem.202100766.","apa":"Huber-Gedert, M., Nowakowski, M., Kertmen, A., Burkhardt, L., Lindner, N., Schoch, R., Herbst‐Irmer, R., Neuba, A., Schmitz, L., Choi, T., Kubicki, J., Gawelda, W., & Bauer, M. (2021). Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal, 27(38), 9905–9918. https://doi.org/10.1002/chem.202100766","ama":"Huber-Gedert M, Nowakowski M, Kertmen A, et al. Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal. 2021;27(38):9905-9918. doi:10.1002/chem.202100766","chicago":"Huber-Gedert, Marina, Michał Nowakowski, Ahmet Kertmen, Lukas Burkhardt, Natalia Lindner, Roland Schoch, Regine Herbst‐Irmer, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal 27, no. 38 (2021): 9905–18. https://doi.org/10.1002/chem.202100766.","mla":"Huber-Gedert, Marina, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal, vol. 27, no. 38, Wiley, 2021, pp. 9905–18, doi:10.1002/chem.202100766.","bibtex":"@article{Huber-Gedert_Nowakowski_Kertmen_Burkhardt_Lindner_Schoch_Herbst‐Irmer_Neuba_Schmitz_Choi_et al._2021, title={Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}, volume={27}, DOI={10.1002/chem.202100766}, number={38}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and et al.}, year={2021}, pages={9905–9918} }"},"page":"9905-9918","intvolume":" 27","_id":"30216","issue":"38"},{"date_updated":"2023-01-31T08:06:00Z","doi":"10.1021/acs.jpcc.1c02074","language":[{"iso":"eng"}],"title":"Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation","department":[{"_id":"35"},{"_id":"306"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","_id":"41002","intvolume":" 125","issue":"27","page":"14627-14635","citation":{"mla":"Nguyen, Hoang-Huy, et al. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C, vol. 125, no. 27, American Chemical Society (ACS), 2021, pp. 14627–35, doi:10.1021/acs.jpcc.1c02074.","bibtex":"@article{Nguyen_Li_Enenkel_Hildebrand_Bauer_Dyballa_Estes_2021, title={Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation}, volume={125}, DOI={10.1021/acs.jpcc.1c02074}, number={27}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}, year={2021}, pages={14627–14635} }","chicago":"Nguyen, Hoang-Huy, Zheng Li, Toni Enenkel, Joachim Hildebrand, Matthias Bauer, Michael Dyballa, and Deven P. Estes. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C 125, no. 27 (2021): 14627–35. https://doi.org/10.1021/acs.jpcc.1c02074.","apa":"Nguyen, H.-H., Li, Z., Enenkel, T., Hildebrand, J., Bauer, M., Dyballa, M., & Estes, D. P. (2021). Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C, 125(27), 14627–14635. https://doi.org/10.1021/acs.jpcc.1c02074","ama":"Nguyen H-H, Li Z, Enenkel T, et al. Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C. 2021;125(27):14627-14635. doi:10.1021/acs.jpcc.1c02074","ieee":"H.-H. Nguyen et al., “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation,” The Journal of Physical Chemistry C, vol. 125, no. 27, pp. 14627–14635, 2021, doi: 10.1021/acs.jpcc.1c02074.","short":"H.-H. Nguyen, Z. Li, T. Enenkel, J. Hildebrand, M. Bauer, M. Dyballa, D.P. Estes, The Journal of Physical Chemistry C 125 (2021) 14627–14635."},"year":"2021","type":"journal_article","abstract":[{"text":"Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates.","lang":"eng"}],"article_type":"original","user_id":"48467","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"publication":"The Journal of Physical Chemistry C","publisher":"American Chemical Society (ACS)","author":[{"last_name":"Nguyen","full_name":"Nguyen, Hoang-Huy","first_name":"Hoang-Huy"},{"full_name":"Li, Zheng","first_name":"Zheng","last_name":"Li"},{"full_name":"Enenkel, Toni","first_name":"Toni","last_name":"Enenkel"},{"full_name":"Hildebrand, Joachim","first_name":"Joachim","last_name":"Hildebrand"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"},{"first_name":"Michael","full_name":"Dyballa, Michael","last_name":"Dyballa"},{"first_name":"Deven P.","full_name":"Estes, Deven P.","last_name":"Estes"}],"volume":125,"date_created":"2023-01-30T16:49:18Z","status":"public"},{"_id":"40999","intvolume":" 27","issue":"68","page":"17220-17229","citation":{"chicago":"Panyam, Pradeep K. R., Boshra Atwi, Felix Ziegler, Wolfgang Frey, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal 27, no. 68 (2021): 17220–29. https://doi.org/10.1002/chem.202103099.","ama":"Panyam PKR, Atwi B, Ziegler F, et al. Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal. 2021;27(68):17220-17229. doi:10.1002/chem.202103099","apa":"Panyam, P. K. R., Atwi, B., Ziegler, F., Frey, W., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. (2021). Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal, 27(68), 17220–17229. https://doi.org/10.1002/chem.202103099","mla":"Panyam, Pradeep K. R., et al. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal, vol. 27, no. 68, Wiley, 2021, pp. 17220–29, doi:10.1002/chem.202103099.","bibtex":"@article{Panyam_Atwi_Ziegler_Frey_Nowakowski_Bauer_Buchmeiser_2021, title={Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes}, volume={27}, DOI={10.1002/chem.202103099}, number={68}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Panyam, Pradeep K. R. and Atwi, Boshra and Ziegler, Felix and Frey, Wolfgang and Nowakowski, Michal and Bauer, Matthias and Buchmeiser, Michael R.}, year={2021}, pages={17220–17229} }","short":"P.K.R. Panyam, B. Atwi, F. Ziegler, W. Frey, M. Nowakowski, M. Bauer, M.R. Buchmeiser, Chemistry – A European Journal 27 (2021) 17220–17229.","ieee":"P. K. R. Panyam et al., “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes,” Chemistry – A European Journal, vol. 27, no. 68, pp. 17220–17229, 2021, doi: 10.1002/chem.202103099."},"year":"2021","type":"journal_article","abstract":[{"lang":"eng","text":"Rh(I) NHC and Rh(III) Cp* NHC complexes (Cp*=pentamethylcyclopentadienyl, NHC=N-heterocyclic carbene=pyrid-2-ylimidazol-2-ylidene (Py−Im), thiophen-2-ylimidazol-2-ylidene) are presented. Selected catalysts were selectively immobilized inside the mesopores of SBA-15 with average pore diameters of 5.0 and 6.2 nm. Together with their homogenous progenitors, the immobilized catalysts were used in the hydrosilylation of terminal alkynes. For aromatic alkynes, both the neutral and cationic Rh(I) complexes showed excellent reactivity with exclusive formation of the β(E)-isomer. For aliphatic alkynes, however, selectivity of the Rh(I) complexes was low. By contrast, the neutral and cationic Rh(III) Cp* NHC complexes proved to be highly regio- and stereoselective catalysts, allowing for the formation of the thermodynamically less stable β-(Z)-vinylsilane isomers at room temperature. Notably, the SBA-15 immobilized Rh(I) catalysts, in which the pore walls provide an additional confinement, showed excellent β-(Z)-selectivity in the hydrosilylation of aliphatic alkynes, too. Also, in the case of 4-aminophenylacetylene, selective formation of the β(Z)-isomer was observed with a neutral SBA-15 supported Rh(III) Cp* NHC complex but not with its homogenous counterpart. These are the first examples of high β(Z)-selectivity in the hydrosilylation of alkynes by confinement generated upon immobilization inside mesoporous silica."}],"article_type":"original","user_id":"48467","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"publication":"Chemistry – A European Journal","author":[{"first_name":"Pradeep K. R.","full_name":"Panyam, Pradeep K. R.","last_name":"Panyam"},{"last_name":"Atwi","first_name":"Boshra","full_name":"Atwi, Boshra"},{"full_name":"Ziegler, Felix","first_name":"Felix","last_name":"Ziegler"},{"last_name":"Frey","full_name":"Frey, Wolfgang","first_name":"Wolfgang"},{"last_name":"Nowakowski","full_name":"Nowakowski, Michal","first_name":"Michal"},{"last_name":"Bauer","id":"47241","first_name":"Matthias","orcid":"0000-0002-9294-6076","full_name":"Bauer, Matthias"},{"first_name":"Michael R.","full_name":"Buchmeiser, Michael R.","last_name":"Buchmeiser"}],"publisher":"Wiley","volume":27,"date_created":"2023-01-30T16:48:41Z","status":"public","date_updated":"2023-01-31T08:05:18Z","doi":"10.1002/chem.202103099","language":[{"iso":"eng"}],"title":"Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes","department":[{"_id":"35"},{"_id":"306"}],"publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]}}]