@article{41010, abstract = {{We present the η3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)2La(SCP) (2) [PN=N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate-bridged (PN)2La(μ-1,3-SCN)2La(PN)2 (3) and azide-bridged (PN)2La(μ-1,3-N3)2La(PN)2 (4) complexes indicates that the [SCP]− coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π*-orbital of the [SCP]− ligand to the LUMO of complex 2, rendering it the ideal precursor for the first functionalization of the [SCP]− anion. Complex 2 was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]− ligand to form the first CAAC stabilized group 15–group 16 fulminate-type complexes (PN)2La{SPC(RCAAC)} (5 a,b, R=Ad, Me). A detailed reaction mechanism for the SCP-to-SPC isomerization is proposed based on DFT calculations.}}, author = {{Watt, Fabian A. and Burkhardt, Lukas and Schoch, Roland and Mitzinger, Stefan and Bauer, Matthias and Weigend, Florian and Goicoechea, Jose M. and Tambornino, Frank and Hohloch, Stephan}}, issn = {{1433-7851}}, journal = {{Angewandte Chemie International Edition}}, keywords = {{General Chemistry, Catalysis}}, number = {{17}}, pages = {{9534--9539}}, publisher = {{Wiley}}, title = {{{η 3 ‐Coordination and Functionalization of the 2‐Phosphaethynthiolate Anion at Lanthanum(III)**}}}, doi = {{10.1002/anie.202100559}}, volume = {{60}}, year = {{2021}}, } @article{41007, abstract = {{Two closely related FeII complexes with 2,6-bis(1-ethyl-1H-1,2,3-triazol-4yl)pyridine and 2,6-bis(1,2,3-triazol-5-ylidene)pyridine ligands are presented to gain new insights into the photophysics of bis(tridentate) iron(II) complexes. The [Fe(N^N^N)2]2+ pseudoisomer sensitizes singlet oxygen through a MC state with nanosecond lifetime after MLCT excitation, while the bis(tridentate) [Fe(C^N^C)2]2+ pseudoisomer possesses a similar 3MLCT lifetime as the tris(bidentate) [Fe(C^C)2(N^N)]2+ complexes with four mesoionic carbenes.}}, author = {{Dierks, Philipp and Kruse, Ayla and Bokareva, Olga S. and Al-Marri, Mohammed J. and Kalmbach, Jens and Baltrun, Marc and Neuba, Adam and Schoch, Roland and Hohloch, Stephan and Heinze, Katja and Seitz, Michael and Kühn, Oliver and Lochbrunner, Stefan and Bauer, Matthias}}, issn = {{1359-7345}}, journal = {{Chemical Communications}}, keywords = {{Materials Chemistry, Metals and Alloys, Surfaces, Coatings and Films, General Chemistry, Ceramics and Composite, Metallkomplexe, Optical and Magnetic Materials, Catalysis}}, number = {{54}}, pages = {{6640--6643}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(ii) complexes}}}, doi = {{10.1039/d1cc01716k}}, volume = {{57}}, year = {{2021}}, } @article{46546, author = {{Vukadinovic, Yannik and Burkhardt, Lukas and Päpcke, Ayla and Miletic, Anabel and Fritsch, Lorena and Altenburger, Björn and Schoch, Roland and Neuba, Adam and Lochbrunner, Stefan and Bauer, Matthias}}, issn = {{0020-1669}}, journal = {{Inorganic Chemistry}}, keywords = {{Inorganic Chemistry, Physical and Theoretical Chemistry}}, number = {{13}}, pages = {{8762--8774}}, publisher = {{American Chemical Society (ACS)}}, title = {{{When Donors Turn into Acceptors: Ground and Excited State Properties of FeII Complexes with Amine-Substituted Tridentate Bis-imidazole-2-ylidene Pyridine Ligands}}}, doi = {{10.1021/acs.inorgchem.0c00393}}, volume = {{59}}, year = {{2020}}, } @article{41027, abstract = {{AbstractFluoride ion batteries (FIBs) are a recent alternative all-solid-state battery technology. However, the FIB systems proposed so far suffer from poor cycling performance. In this work, we report La2NiO4.13 with a Ruddlesden-Popper type structure as an intercalation-based active cathode material in all solid-state FIB with excellent cycling performance. The critical charging conditions to maintain the conductivity of the cell were determined, which seems to be a major obstacle towards improving the cycling stability of FIBs. For optimized operating conditions, a cycle life of about 60 cycles and over 220 cycles for critical cut-off capacities of 50 mAh/g and 30 mAh/g, respectively, could be achieved, with average Coulombic efficiencies between 95 – 99%. Cycling of the cell is a result of fluorination/de-fluorination into and from the La2NiO4+d cathode, and it is revealed that La2NiO4.13 is a multivalent electrode material. Our findings suggest that La2NiO4.13 is a promising high energy cathode for FIBs.}}, author = {{Nowroozi, Mohammad Ali and Wissel, Kerstin and Donzelli, Manuel and Hosseinpourkahvaz, Niloofar and Plana-Ruiz, Sergi and Kolb, Ute and Schoch, Roland and Bauer, Matthias and Malik, Ali Muhammad and Rohrer, Jochen and Ivlev, Sergei and Kraus, Florian and Clemens, Oliver}}, issn = {{2662-4443}}, journal = {{Communications Materials}}, keywords = {{Mechanics of Materials, General Materials Science}}, number = {{1}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode}}}, doi = {{10.1038/s43246-020-0030-5}}, volume = {{1}}, year = {{2020}}, } @unpublished{40994, abstract = {{Photoactive compounds are essential for photocatalytic and luminescent applications, such as photoredox catalysis or light emitting diodes. However, the substitution of noble metals, which are almost exclusively used, by base metals remains a major challenge on the way to a more sustainable world.1 Iron is a dream candidate for this ambitious aim.2 But compared to noble metal complexes that show long-lived metal-to-ligand charge-transfer (MLCT) states, realization of emissive and photoactive iron complexes is demanding, due to the fast deactivation of charge transfer states into non-emissive inactive states. No MLCT emission has been observed for monometallic iron complexes before. Consequently, dual emission could also not yet be realized with iron complexes, as it is a very rare property even of noble metal compounds. Here we report the FeIII complex [Fe(ImP)2][PF6] (HImP = 1,1’-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene)), showing Janus-type dual emission by combining LMCT (ligand-to-metal charge transfer) with MLCT luminescence. The respective excited states are characterized by a record lifetime of τMLCT = 4.2 ns, and a moderate τLMCT = 0.2 ns. Only two emissive FeIII compounds are known so far and they show LMCT luminescence only.3,4 The unique properties of the presented complex are caused by the specific ligand design combining four N-heterocyclic carbenes with two cyclometalating groups, using the σ-donor strength of six carbon atoms and the acceptor capabilities of the central phenyl rings. Spectroscopically, doublet manifolds could be identified in the deactivation process, while (TD)DFT analysis revealed the presence of quartets as well. With three key advancements of realizing the first iron complex showing dual luminescence, a MLCT luminescence and a world record MLCT lifetime, the results constitute a basis for future application of iron complexes as white light emitters and new photocatalytic reactions making use of the Janus-type properties of the developed complex.}}, author = {{Bauer, Matthias and Steube, Jakob and Päpcke, Ayla and Bokareva, Olga and Reuter, Thomas and Demeshko, Serhiy and Schoch, Roland and Hohloch, Stephan and Meyer, Franc and Heinze, Katja and Kühn, Oliver and Lochbrunner, Stefan}}, publisher = {{Research Square Platform LLC}}, title = {{{Janus-type dual emission of a Cyclometalated Iron(III) complex}}}, year = {{2020}}, } @article{41032, author = {{Gregori, Bernhard J. and Schwarzhuber, Felix and Pöllath, Simon and Zweck, Josef and Fritsch, Lorena and Schoch, Roland and Bauer, Matthias and Jacobi von Wangelin, Axel}}, issn = {{1864-5631}}, journal = {{ChemSusChem}}, keywords = {{General Energy, General Materials Science, General Chemical Engineering, Environmental Chemistry}}, number = {{16}}, pages = {{3864--3870}}, publisher = {{Wiley}}, title = {{{Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst}}}, doi = {{10.1002/cssc.201900926}}, volume = {{12}}, year = {{2019}}, } @article{16315, abstract = {{

The hard X-ray spectroscopy methods XAS, valence-to-core XES and higher solution XANES offer unique insights into organometallic reaction mechanisms.

}}, author = {{Schoch, Anke and Burkhardt, Lukas and Schoch, Roland and Stührenberg, Kai and Bauer, Matthias}}, issn = {{1359-6640}}, journal = {{Faraday Discussions}}, pages = {{113--132}}, title = {{{Hard X-ray spectroscopy: an exhaustive toolbox for mechanistic studies (?)}}}, doi = {{10.1039/c9fd00070d}}, year = {{2019}}, } @article{41031, abstract = {{The design and performance of the high-resolution wavelength-dispersive multi-crystal von Hamos-type spectrometer at PETRA III beamline P64 are described. Extended analyzer crystal collection available at the beamline allows coverage of a broad energy range from 5 keV to 20 keV with an energy resolution of 0.35–1 eV. Particular attention was paid to enabling two-color measurements by a combination of two types of analyzer crystals and two two-dimensional detectors. The performance of the spectrometer is demonstrated by elastic-line and emission-line measurements on various compounds.}}, author = {{Kalinko, Aleksandr and Caliebe, Wolfgang A. and Schoch, Roland and Bauer, Matthias}}, issn = {{1600-5775}}, journal = {{Journal of Synchrotron Radiation}}, keywords = {{Instrumentation, Nuclear and High Energy Physics, Radiation}}, number = {{1}}, pages = {{31--36}}, publisher = {{International Union of Crystallography (IUCr)}}, title = {{{A von Hamos-type hard X-ray spectrometer at the PETRA III beamline P64}}}, doi = {{10.1107/s1600577519013638}}, volume = {{27}}, year = {{2019}}, } @article{41033, author = {{Kreft, Stefanie and Schoch, Roland and Schneidewind, Jacob and Rabeah, Jabor and Kondratenko, Evgenii V. and Kondratenko, Vita A. and Junge, Henrik and Bauer, Matthias and Wohlrab, Sebastian and Beller, Matthias}}, issn = {{2451-9294}}, journal = {{Chem}}, keywords = {{Materials Chemistry, Biochemistry (medical), General Chemical Engineering, Environmental Chemistry, Biochemistry, General Chemistry}}, number = {{7}}, pages = {{1818--1833}}, publisher = {{Elsevier BV}}, title = {{{Improving Selectivity and Activity of CO2 Reduction Photocatalysts with Oxygen}}}, doi = {{10.1016/j.chempr.2019.04.006}}, volume = {{5}}, year = {{2019}}, } @article{41041, abstract = {{

Sr2TiO3F2−x, a potential anode material for fluoride ion batteries, is prepared in the charged state via selective low-temperature defluorination.

}}, author = {{Wissel, Kerstin and Dasgupta, Supratik and Benes, Alexander and Schoch, Roland and Bauer, Matthias and Witte, Ralf and Fortes, Andrew Dominic and Erdem, Emre and Rohrer, Jochen and Clemens, Oliver}}, issn = {{2050-7488}}, journal = {{Journal of Materials Chemistry A}}, keywords = {{General Materials Science, Renewable Energy, Sustainability and the Environment, General Chemistry}}, number = {{44}}, pages = {{22013--22026}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process}}}, doi = {{10.1039/c8ta01012a}}, volume = {{6}}, year = {{2018}}, } @article{41037, author = {{Fischer, Steffen and Rösel, Arend and Kammer, Anja and Barsch, Enrico and Schoch, Roland and Junge, Henrik and Bauer, Matthias and Beller, Matthias and Ludwig, Ralf}}, issn = {{0947-6539}}, journal = {{Chemistry - A European Journal}}, keywords = {{General Chemistry, Catalysis, Organic Chemistry}}, number = {{60}}, pages = {{16052--16065}}, publisher = {{Wiley}}, title = {{{Diferrate [Fe2(CO)6(μ-CO){μ-P(aryl)2}]− as Self-Assembling Iron/Phosphor-Based Catalyst for the Hydrogen Evolution Reaction in Photocatalytic Proton Reduction-Spectroscopic Insights}}}, doi = {{10.1002/chem.201802694}}, volume = {{24}}, year = {{2018}}, } @article{13407, abstract = {{

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

}}, author = {{Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and Kretzschmar, Norman and Neuba, Adam and Ortmeyer, Jochen and Schoch, Roland and Andreasson, Jakob and Bauer, Matthias and Bressler, Christian and Schmidt, Wolf Gero and Henkel, Gerald and Rübhausen, Michael}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{6274--6286}}, title = {{{Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}}}, doi = {{10.1039/c7cp04880g}}, year = {{2018}}, } @article{41048, author = {{Schoch, Roland and Bauer, Matthias}}, issn = {{1864-5631}}, journal = {{ChemSusChem}}, keywords = {{General Energy, General Materials Science, General Chemical Engineering, Environmental Chemistry}}, number = {{15}}, pages = {{1996--2004}}, publisher = {{Wiley}}, title = {{{Pollution Control Meets Sustainability: Structure-Activity Studies on New Iron Oxide-Based CO Oxidation Catalysts}}}, doi = {{10.1002/cssc.201600508}}, volume = {{9}}, year = {{2016}}, } @article{41213, author = {{Schoch, Roland and Huang, Heming and Schünemann, Volker and Bauer, Matthias}}, issn = {{1439-4235}}, journal = {{ChemPhysChem}}, keywords = {{Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics}}, number = {{17}}, pages = {{3768--3775}}, publisher = {{Wiley}}, title = {{{A New Iron-Based Carbon Monoxide Oxidation Catalyst: Structure-Activity Correlation}}}, doi = {{10.1002/cphc.201402551}}, volume = {{15}}, year = {{2014}}, } @article{41058, author = {{Gotthardt, Meike A. and Schoch, Roland and Brunner, Tobias S. and Bauer, Matthias and Kleist, Wolfgang}}, issn = {{2192-6506}}, journal = {{ChemPlusChem}}, keywords = {{General Chemistry}}, number = {{1}}, pages = {{188--195}}, publisher = {{Wiley}}, title = {{{Design of Highly Porous Single‐Site Catalysts through Two‐Step Postsynthetic Modification of Mixed‐Linker MIL‐53(Al)}}}, doi = {{10.1002/cplu.201402123}}, volume = {{80}}, year = {{2014}}, } @article{41056, abstract = {{

A mixed-metal framework Cu–Ru-BTC with the formula Cu2.75Ru0.25(BTC)2·xH2O was successfully synthesized. Partial substitution of Cu2+ by Ru3+ in the paddlewheel structure was proven using X-ray absorption spectroscopy.

}}, author = {{Gotthardt, Meike A. and Schoch, Roland and Wolf, Silke and Bauer, Matthias and Kleist, Wolfgang}}, issn = {{1477-9226}}, journal = {{Dalton Transactions}}, keywords = {{Inorganic Chemistry}}, number = {{5}}, pages = {{2052--2056}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Synthesis and characterization of bimetallic metal–organic framework Cu–Ru-BTC with HKUST-1 structure}}}, doi = {{10.1039/c4dt02491e}}, volume = {{44}}, year = {{2014}}, } @article{41224, author = {{Keceli, E. and Hemgesberg, M. and Grünker, R. and Bon, V. and Wilhelm, C. and Philippi, T. and Schoch, Roland and Sun, Y. and Bauer, Matthias and Ernst, S. and Kaskel, S. and Thiel, Werner R.}}, issn = {{1387-1811}}, journal = {{Microporous and Mesoporous Materials}}, keywords = {{Mechanics of Materials, Condensed Matter Physics, General Materials Science, General Chemistry}}, pages = {{115--125}}, publisher = {{Elsevier BV}}, title = {{{A series of amide functionalized isoreticular metal organic frameworks}}}, doi = {{10.1016/j.micromeso.2014.03.022}}, volume = {{194}}, year = {{2014}}, } @article{41233, author = {{Suljoti, Edlira and Garcia-Diez, Raul and Bokarev, Sergey I. and Lange, Kathrin M. and Schoch, Roland and Dierker, Brian and Dantz, Marcus and Yamamoto, Kenji and Engel, Nicholas and Atak, Kaan and Kühn, Oliver and Bauer, Matthias and Rubensson, Jan-Erik and Aziz, Emad F.}}, issn = {{1433-7851}}, journal = {{Angewandte Chemie International Edition}}, keywords = {{General Chemistry, Catalysis}}, number = {{37}}, pages = {{9841--9844}}, publisher = {{Wiley}}, title = {{{Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex}}}, doi = {{10.1002/anie.201303310}}, volume = {{52}}, year = {{2013}}, } @article{41232, author = {{Salih, Kifah S. M. and Bergner, Susann and Kelm, Harald and Sun, Yu and Grün, Anneken and Schmitt, Yvonne and Schoch, Roland and Busch, Mark and Deibel, Naina and Bräse, Stefan and Sarkar, Biprajit and Bauer, Matthias and Gerhards, Markus and Thiel, Werner R.}}, issn = {{1434-1948}}, journal = {{European Journal of Inorganic Chemistry}}, keywords = {{Inorganic Chemistry}}, number = {{35}}, pages = {{6049--6059}}, publisher = {{Wiley}}, title = {{{Trinuclear Diamagnetic Nickel(II) Complexes with Bridging 3‐Arylpyrazolato Ligands}}}, doi = {{10.1002/ejic.201300925}}, volume = {{2013}}, year = {{2013}}, } @article{41231, author = {{Schoch, Roland and Desens, Willi and Werner, Thomas and Bauer, Matthias}}, issn = {{0947-6539}}, journal = {{Chemistry - A European Journal}}, keywords = {{General Chemistry, Catalysis, Organic Chemistry}}, number = {{47}}, pages = {{15816--15821}}, publisher = {{Wiley}}, title = {{{X-ray Spectroscopic Verification of the Active Species in Iron-Catalyzed Cross-Coupling Reactions}}}, doi = {{10.1002/chem.201303340}}, volume = {{19}}, year = {{2013}}, }