[{"date_created":"2026-02-07T16:11:46Z","keyword":["NMR spectroscopy","Ceramics","defects","density functional calculations","EPR spectroscopy"],"type":"journal_article","publication":"Chemsuschem","abstract":[{"lang":"eng","text":"Abstract Polymer-derived silicon oxycarbide ceramics (SiCO) have been considered as potential anode materials for lithium- and sodium-ion batteries. To understand their electrochemical storage behavior, detailed insights into structural sites present in SiCO are required. In this work, the study of local structures in SiCO ceramics containing different amounts of carbon is presented. 13C and 29Si solid-state MAS?NMR spectroscopy combined with DFT calculations, atomistic modeling, and EPR investigations, suggest significant changes in the local structures of SiCO ceramics even by small changes in the material composition. The provided findings on SiCO structures will contribute to the research field of polymer-derived ceramics, especially to understand electrochemical storage processes of alkali metal/ions such as Na/Na+ inside such networks in the future."}],"extern":"1","language":[{"iso":"eng"}],"doi":"10.1002/cssc.202202241","author":[{"first_name":"Edina","last_name":"Šić","full_name":"Šić, Edina"},{"full_name":"Rohrer, Jochen","last_name":"Rohrer","first_name":"Jochen"},{"full_name":"Ricohermoso, Emmanuel","last_name":"Ricohermoso","first_name":"Emmanuel"},{"first_name":"Karsten","last_name":"Albe","full_name":"Albe, Karsten"},{"full_name":"Ionescu, Emmanuel","first_name":"Emmanuel","last_name":"Ionescu"},{"full_name":"Riedel, Ralf","last_name":"Riedel","first_name":"Ralf"},{"full_name":"Breitzke, Hergen","first_name":"Hergen","last_name":"Breitzke"},{"full_name":"Gutmann, Torsten","first_name":"Torsten","last_name":"Gutmann","id":"118165"},{"full_name":"Buntkowsky, Gerd","first_name":"Gerd","last_name":"Buntkowsky"}],"publication_identifier":{"issn":["1864-5631"]},"year":"2023","title":"SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations","intvolume":"        16","date_updated":"2026-02-17T16:13:11Z","citation":{"ieee":"E. Šić <i>et al.</i>, “SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations,” <i>Chemsuschem</i>, vol. 16, p. e202202241, 2023, doi: <a href=\"https://doi.org/10.1002/cssc.202202241\">10.1002/cssc.202202241</a>.","apa":"Šić, E., Rohrer, J., Ricohermoso, E., Albe, K., Ionescu, E., Riedel, R., Breitzke, H., Gutmann, T., &#38; Buntkowsky, G. (2023). SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations. <i>Chemsuschem</i>, <i>16</i>, e202202241. <a href=\"https://doi.org/10.1002/cssc.202202241\">https://doi.org/10.1002/cssc.202202241</a>","chicago":"Šić, Edina, Jochen Rohrer, Emmanuel Ricohermoso, Karsten Albe, Emmanuel Ionescu, Ralf Riedel, Hergen Breitzke, Torsten Gutmann, and Gerd Buntkowsky. “SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations.” <i>Chemsuschem</i> 16 (2023): e202202241. <a href=\"https://doi.org/10.1002/cssc.202202241\">https://doi.org/10.1002/cssc.202202241</a>.","short":"E. Šić, J. Rohrer, E. Ricohermoso, K. Albe, E. Ionescu, R. Riedel, H. Breitzke, T. Gutmann, G. Buntkowsky, Chemsuschem 16 (2023) e202202241.","mla":"Šić, Edina, et al. “SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations.” <i>Chemsuschem</i>, vol. 16, John Wiley &#38; Sons, Ltd, 2023, p. e202202241, doi:<a href=\"https://doi.org/10.1002/cssc.202202241\">10.1002/cssc.202202241</a>.","bibtex":"@article{Šić_Rohrer_Ricohermoso_Albe_Ionescu_Riedel_Breitzke_Gutmann_Buntkowsky_2023, title={SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations}, volume={16}, DOI={<a href=\"https://doi.org/10.1002/cssc.202202241\">10.1002/cssc.202202241</a>}, journal={Chemsuschem}, publisher={John Wiley &#38; Sons, Ltd}, author={Šić, Edina and Rohrer, Jochen and Ricohermoso, Emmanuel and Albe, Karsten and Ionescu, Emmanuel and Riedel, Ralf and Breitzke, Hergen and Gutmann, Torsten and Buntkowsky, Gerd}, year={2023}, pages={e202202241} }","ama":"Šić E, Rohrer J, Ricohermoso E, et al. SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations. <i>Chemsuschem</i>. 2023;16:e202202241. doi:<a href=\"https://doi.org/10.1002/cssc.202202241\">10.1002/cssc.202202241</a>"},"_id":"64044","publisher":"John Wiley & Sons, Ltd","page":"e202202241","volume":16,"user_id":"100715","status":"public"},{"title":"Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst","year":"2015","author":[{"id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann","first_name":"Torsten"},{"full_name":"Liu, Jiquan","last_name":"Liu","first_name":"Jiquan"},{"full_name":"Rothermel, Niels","last_name":"Rothermel","first_name":"Niels"},{"last_name":"Xu","first_name":"Yeping","full_name":"Xu, Yeping"},{"full_name":"Jaumann, Eva","last_name":"Jaumann","first_name":"Eva"},{"last_name":"Werner","first_name":"Mayke","full_name":"Werner, Mayke"},{"full_name":"Breitzke, Hergen","first_name":"Hergen","last_name":"Breitzke"},{"first_name":"Snorri T.","last_name":"Sigurdsson","full_name":"Sigurdsson, Snorri T."},{"first_name":"Gerd","last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd"}],"date_updated":"2026-02-17T16:17:50Z","intvolume":"        21","language":[{"iso":"eng"}],"doi":"10.1002/chem.201405043","issue":"9","publication":"Chemistry A European Journal","extern":"1","abstract":[{"lang":"eng","text":"A novel heterogeneous dirhodium catalyst has been synthesized. This stable catalyst is constructed from dirhodium acetate dimer (Rh2(OAc)4) units, which are covalently linked to amine- and carboxyl-bifunctionalized mesoporous silica (SBA-15NH2COOH). It shows good efficiency in catalyzing the cyclopropanation reaction of styrene and ethyl diazoacetate (EDA) forming cis- and trans-1-ethoxycarbonyl-2-phenylcyclopropane. To characterize the structure of this catalyst and to confirm the successful immobilization, heteronuclear solid-state NMR experiments have been performed. The high application potential of dynamic nuclear polarization (DNP) NMR for the analysis of binding sites in this novel catalyst is demonstrated. Signal-enhanced 13C CP MAS and 15N CP MAS techniques have been employed to detect different carboxyl and amine binding sites in natural abundance on a fast time scale. The interpretation of the experimental chemical shift values for different binding sites has been corroborated by quantum chemical calculations on dirhodium model complexes."}],"date_created":"2026-02-07T15:38:07Z","type":"journal_article","keyword":["heterogeneous catalysis","immobilized catalyst","dynamic nuclear polarization","hyperpolarization","NMR spectroscopy"],"status":"public","page":"3798–3805","_id":"63963","publisher":"WILEY-VCH Verlag","user_id":"100715","volume":21,"citation":{"bibtex":"@article{Gutmann_Liu_Rothermel_Xu_Jaumann_Werner_Breitzke_Sigurdsson_Buntkowsky_2015, title={Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst}, volume={21}, DOI={<a href=\"https://doi.org/10.1002/chem.201405043\">10.1002/chem.201405043</a>}, number={9}, journal={Chemistry A European Journal}, publisher={WILEY-VCH Verlag}, author={Gutmann, Torsten and Liu, Jiquan and Rothermel, Niels and Xu, Yeping and Jaumann, Eva and Werner, Mayke and Breitzke, Hergen and Sigurdsson, Snorri T. and Buntkowsky, Gerd}, year={2015}, pages={3798–3805} }","ama":"Gutmann T, Liu J, Rothermel N, et al. Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst. <i>Chemistry A European Journal</i>. 2015;21(9):3798–3805. doi:<a href=\"https://doi.org/10.1002/chem.201405043\">10.1002/chem.201405043</a>","mla":"Gutmann, Torsten, et al. “Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst.” <i>Chemistry A European Journal</i>, vol. 21, no. 9, WILEY-VCH Verlag, 2015, pp. 3798–3805, doi:<a href=\"https://doi.org/10.1002/chem.201405043\">10.1002/chem.201405043</a>.","short":"T. Gutmann, J. Liu, N. Rothermel, Y. Xu, E. Jaumann, M. Werner, H. Breitzke, S.T. Sigurdsson, G. Buntkowsky, Chemistry A European Journal 21 (2015) 3798–3805.","chicago":"Gutmann, Torsten, Jiquan Liu, Niels Rothermel, Yeping Xu, Eva Jaumann, Mayke Werner, Hergen Breitzke, Snorri T. Sigurdsson, and Gerd Buntkowsky. “Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst.” <i>Chemistry A European Journal</i> 21, no. 9 (2015): 3798–3805. <a href=\"https://doi.org/10.1002/chem.201405043\">https://doi.org/10.1002/chem.201405043</a>.","ieee":"T. Gutmann <i>et al.</i>, “Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst,” <i>Chemistry A European Journal</i>, vol. 21, no. 9, pp. 3798–3805, 2015, doi: <a href=\"https://doi.org/10.1002/chem.201405043\">10.1002/chem.201405043</a>.","apa":"Gutmann, T., Liu, J., Rothermel, N., Xu, Y., Jaumann, E., Werner, M., Breitzke, H., Sigurdsson, S. T., &#38; Buntkowsky, G. (2015). Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst. <i>Chemistry A European Journal</i>, <i>21</i>(9), 3798–3805. <a href=\"https://doi.org/10.1002/chem.201405043\">https://doi.org/10.1002/chem.201405043</a>"}},{"page":"37–48","language":[{"iso":"eng"}],"_id":"64055","user_id":"100715","doi":"10.1016/j.ssnmr.2008.11.003","volume":35,"status":"public","year":"2009","title":"Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms","author":[{"full_name":"Waechtler, Maria","first_name":"Maria","last_name":"Waechtler"},{"last_name":"Schweitzer","first_name":"Annika","full_name":"Schweitzer, Annika"},{"full_name":"Gutmann, Torsten","first_name":"Torsten","last_name":"Gutmann","id":"118165"},{"last_name":"Breitzke","first_name":"Hergen","full_name":"Breitzke, Hergen"},{"full_name":"Buntkowsky, Gerd","first_name":"Gerd","last_name":"Buntkowsky"}],"date_updated":"2026-02-17T16:12:50Z","intvolume":"        35","date_created":"2026-02-07T16:15:57Z","type":"journal_article","keyword":["51V MAS NMR spectroscopy","Genetic algorithms","Iterative fitting procedures","Model complexes for vanadium haloperoxidases"],"publication":"Solid State Nuclear Magnetic Resonance","issue":"1","citation":{"bibtex":"@article{Waechtler_Schweitzer_Gutmann_Breitzke_Buntkowsky_2009, title={Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms}, volume={35}, DOI={<a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">10.1016/j.ssnmr.2008.11.003</a>}, number={1}, journal={Solid State Nuclear Magnetic Resonance}, author={Waechtler, Maria and Schweitzer, Annika and Gutmann, Torsten and Breitzke, Hergen and Buntkowsky, Gerd}, year={2009}, pages={37–48} }","ama":"Waechtler M, Schweitzer A, Gutmann T, Breitzke H, Buntkowsky G. Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms. <i>Solid State Nuclear Magnetic Resonance</i>. 2009;35(1):37–48. doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">10.1016/j.ssnmr.2008.11.003</a>","mla":"Waechtler, Maria, et al. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using Genetic Algorithms.” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 35, no. 1, 2009, pp. 37–48, doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">10.1016/j.ssnmr.2008.11.003</a>.","chicago":"Waechtler, Maria, Annika Schweitzer, Torsten Gutmann, Hergen Breitzke, and Gerd Buntkowsky. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using Genetic Algorithms.” <i>Solid State Nuclear Magnetic Resonance</i> 35, no. 1 (2009): 37–48. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">https://doi.org/10.1016/j.ssnmr.2008.11.003</a>.","short":"M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 35 (2009) 37–48.","ieee":"M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, and G. Buntkowsky, “Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms,” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 35, no. 1, pp. 37–48, 2009, doi: <a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">10.1016/j.ssnmr.2008.11.003</a>.","apa":"Waechtler, M., Schweitzer, A., Gutmann, T., Breitzke, H., &#38; Buntkowsky, G. (2009). Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms. <i>Solid State Nuclear Magnetic Resonance</i>, <i>35</i>(1), 37–48. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.11.003\">https://doi.org/10.1016/j.ssnmr.2008.11.003</a>"},"extern":"1","abstract":[{"lang":"eng","text":"A program for iterative fitting procedures to determine the NMR parameters from 51V solid-state MAS NMR spectra was developed. It contains options to use genetic algorithms and downhill-simplex optimizing procedures to extract the optimal parameter sets, which describe our spectra. As computational kernel the SIMPSON program is employed. Other kernels like SPINEVOLUTION are easily incorporable. The algorithms are checked for their suitability for the present optimization problem and optimal simulation conditions are determined, with the focus on minimal processing time. The procedure leads to a very good agreement between experimental and simulated spectra in a passable period of time. First results for spectra of model compounds for the active site of vanadium haloperoxidases are presented."}]}]