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H-2 Solid-State NMR of Ruthenium Complexes. <i>Journal of the American Chemical Society</i>. 2008;130(51):17502–17508. doi:<a href=\"https://doi.org/10.1021/ja806344y\">10.1021/ja806344y</a>","chicago":"Walaszek, Bernadeta, Anna Adamczyk, Tal Pery, Yeping Xu, Torsten Gutmann, Nader de Sousa Amadeu, Stefan Ulrich, et al. “H-2 Solid-State NMR of Ruthenium Complexes.” <i>Journal of the American Chemical Society</i> 130, no. 51 (2008): 17502–17508. <a href=\"https://doi.org/10.1021/ja806344y\">https://doi.org/10.1021/ja806344y</a>.","bibtex":"@article{Walaszek_Adamczyk_Pery_Xu_Gutmann_Amadeu_Ulrich_Breitzke_Vieth_Sabo-Etienne_et al._2008, title={H-2 Solid-State NMR of Ruthenium Complexes}, volume={130}, DOI={<a href=\"https://doi.org/10.1021/ja806344y\">10.1021/ja806344y</a>}, number={51}, journal={Journal of the American Chemical Society}, author={Walaszek, Bernadeta and Adamczyk, Anna and Pery, Tal and Xu, Yeping and Gutmann, Torsten and Amadeu, Nader de Sousa and Ulrich, Stefan and Breitzke, Hergen and Vieth, Hans Martin and Sabo-Etienne, Sylviane and et al.}, year={2008}, pages={17502–17508} }","mla":"Walaszek, Bernadeta, et al. “H-2 Solid-State NMR of Ruthenium Complexes.” <i>Journal of the American Chemical Society</i>, vol. 130, no. 51, 2008, pp. 17502–17508, doi:<a href=\"https://doi.org/10.1021/ja806344y\">10.1021/ja806344y</a>.","apa":"Walaszek, B., Adamczyk, A., Pery, T., Xu, Y., Gutmann, T., Amadeu, N. de S., Ulrich, S., Breitzke, H., Vieth, H. M., Sabo-Etienne, S., Chaudret, B., Limbach, H.-H., &#38; Buntkowsky, G. (2008). H-2 Solid-State NMR of Ruthenium Complexes. <i>Journal of the American Chemical Society</i>, <i>130</i>(51), 17502–17508. <a href=\"https://doi.org/10.1021/ja806344y\">https://doi.org/10.1021/ja806344y</a>","ieee":"B. Walaszek <i>et al.</i>, “H-2 Solid-State NMR of Ruthenium Complexes,” <i>Journal of the American Chemical Society</i>, vol. 130, no. 51, pp. 17502–17508, 2008, doi: <a href=\"https://doi.org/10.1021/ja806344y\">10.1021/ja806344y</a>."},"doi":"10.1021/ja806344y","user_id":"100715","volume":130,"page":"17502–17508","language":[{"iso":"eng"}],"_id":"64056","date_updated":"2026-02-17T16:12:45Z","intvolume":"       130","title":"H-2 Solid-State NMR of Ruthenium Complexes","year":"2008","status":"public","author":[{"last_name":"Walaszek","first_name":"Bernadeta","full_name":"Walaszek, Bernadeta"},{"full_name":"Adamczyk, Anna","first_name":"Anna","last_name":"Adamczyk"},{"first_name":"Tal","last_name":"Pery","full_name":"Pery, Tal"},{"first_name":"Yeping","last_name":"Xu","full_name":"Xu, Yeping"},{"full_name":"Gutmann, Torsten","last_name":"Gutmann","first_name":"Torsten","id":"118165"},{"first_name":"Nader de Sousa","last_name":"Amadeu","full_name":"Amadeu, Nader de Sousa"},{"full_name":"Ulrich, Stefan","first_name":"Stefan","last_name":"Ulrich"},{"last_name":"Breitzke","first_name":"Hergen","full_name":"Breitzke, Hergen"},{"full_name":"Vieth, Hans Martin","last_name":"Vieth","first_name":"Hans Martin"},{"last_name":"Sabo-Etienne","first_name":"Sylviane","full_name":"Sabo-Etienne, Sylviane"},{"full_name":"Chaudret, Bruno","first_name":"Bruno","last_name":"Chaudret"},{"full_name":"Limbach, Hans-Heinrich","last_name":"Limbach","first_name":"Hans-Heinrich"},{"full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky","first_name":"Gerd"}]},{"user_id":"100715","doi":"10.1016/j.ssnmr.2008.02.003","volume":34,"page":"52–67","_id":"64041","language":[{"iso":"eng"}],"date_updated":"2026-02-17T16:13:21Z","intvolume":"        34","year":"2008","title":"51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases","status":"public","author":[{"full_name":"Schweitzer, Annika","first_name":"Annika","last_name":"Schweitzer"},{"id":"118165","last_name":"Gutmann","first_name":"Torsten","full_name":"Gutmann, Torsten"},{"first_name":"Maria","last_name":"Wächtler","full_name":"Wächtler, Maria"},{"full_name":"Breitzke, Hergen","last_name":"Breitzke","first_name":"Hergen"},{"first_name":"Axel","last_name":"Buchholz","full_name":"Buchholz, Axel"},{"first_name":"Winfried","last_name":"Plass","full_name":"Plass, Winfried"},{"full_name":"Buntkowsky, Gerd","first_name":"Gerd","last_name":"Buntkowsky"}],"keyword":["51V NMR","Model system","Ab initio calculation","Cis-dioxovanadium(V) complex","Haloperoxidase","Numerical optimization","Quadrupolar interaction"],"type":"journal_article","date_created":"2026-02-07T16:10:01Z","extern":"1","abstract":[{"text":"Three cis-dioxovanadium(V) complexes with similar N -salicylidenehydrazide ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium haloperoxidases are studied by 51V solid-state NMR spectroscopy. Their parameters describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar coupling constant C Q , asymmetry of the quadrupolar tensor η Q , isotropic chemical shift δ iso , chemical shift anisotropy δ σ , asymmetry of the chemical shift tensor η σ and the Euler angles α , β and γ ) are determined both experimentally and theoretically using DFT methods. A comparative study of different methods to determine the NMR parameters by numerical simulation of the spectra is presented. Detailed theoretical investigations on the DFT level using various basis sets and structural models show that by useful choice of the methodology, the calculated parameters agree to the experimental ones in a very good manner.","lang":"eng"}],"issue":"1–2","publication":"Solid State Nuclear Magnetic Resonance","citation":{"bibtex":"@article{Schweitzer_Gutmann_Wächtler_Breitzke_Buchholz_Plass_Buntkowsky_2008, title={51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases}, volume={34}, DOI={<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>}, number={1–2}, journal={Solid State Nuclear Magnetic Resonance}, author={Schweitzer, Annika and Gutmann, Torsten and Wächtler, Maria and Breitzke, Hergen and Buchholz, Axel and Plass, Winfried and Buntkowsky, Gerd}, year={2008}, pages={52–67} }","ama":"Schweitzer A, Gutmann T, Wächtler M, et al. 51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases. <i>Solid State Nuclear Magnetic Resonance</i>. 2008;34(1–2):52–67. doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>","mla":"Schweitzer, Annika, et al. “51V Solid-State NMR Investigations and DFT Studies of Model Compounds for Vanadium Haloperoxidases.” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 34, no. 1–2, 2008, pp. 52–67, doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>.","chicago":"Schweitzer, Annika, Torsten Gutmann, Maria Wächtler, Hergen Breitzke, Axel Buchholz, Winfried Plass, and Gerd Buntkowsky. “51V Solid-State NMR Investigations and DFT Studies of Model Compounds for Vanadium Haloperoxidases.” <i>Solid State Nuclear Magnetic Resonance</i> 34, no. 1–2 (2008): 52–67. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">https://doi.org/10.1016/j.ssnmr.2008.02.003</a>.","short":"A. Schweitzer, T. Gutmann, M. Wächtler, H. Breitzke, A. Buchholz, W. Plass, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 34 (2008) 52–67.","ieee":"A. Schweitzer <i>et al.</i>, “51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases,” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 34, no. 1–2, pp. 52–67, 2008, doi: <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>.","apa":"Schweitzer, A., Gutmann, T., Wächtler, M., Breitzke, H., Buchholz, A., Plass, W., &#38; Buntkowsky, G. (2008). 51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases. <i>Solid State Nuclear Magnetic Resonance</i>, <i>34</i>(1–2), 52–67. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">https://doi.org/10.1016/j.ssnmr.2008.02.003</a>"}},{"type":"journal_article","date_created":"2026-02-07T15:39:17Z","extern":"1","citation":{"chicago":"Gutmann, Torsten, Annika Schweitzer, Maria Waechtler, Hergen Breitzke, Axel Buchholz, Winfried Plass, and Gerd Buntkowsky. “DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i> 222, no. 8–9 (2008): 1389–1406. <a href=\"https://doi.org/10.1524/zpch.2008.5401\">https://doi.org/10.1524/zpch.2008.5401</a>.","short":"T. Gutmann, A. Schweitzer, M. Waechtler, H. Breitzke, A. Buchholz, W. Plass, G. 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Gutmann <i>et al.</i>, “DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes,” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 8–9, pp. 1389–1406, 2008, doi: <a href=\"https://doi.org/10.1524/zpch.2008.5401\">10.1524/zpch.2008.5401</a>.","ama":"Gutmann T, Schweitzer A, Waechtler M, et al. DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes. <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>. 2008;222(8-9):1389–1406. doi:<a href=\"https://doi.org/10.1524/zpch.2008.5401\">10.1524/zpch.2008.5401</a>","bibtex":"@article{Gutmann_Schweitzer_Waechtler_Breitzke_Buchholz_Plass_Buntkowsky_2008, title={DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes}, volume={222}, DOI={<a href=\"https://doi.org/10.1524/zpch.2008.5401\">10.1524/zpch.2008.5401</a>}, number={8–9}, journal={Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics}, author={Gutmann, Torsten and Schweitzer, Annika and Waechtler, Maria and Breitzke, Hergen and Buchholz, Axel and Plass, Winfried and Buntkowsky, Gerd}, year={2008}, pages={1389–1406} }","mla":"Gutmann, Torsten, et al. “DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 8–9, 2008, pp. 1389–1406, doi:<a href=\"https://doi.org/10.1524/zpch.2008.5401\">10.1524/zpch.2008.5401</a>."},"issue":"8-9","publication":"Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics","volume":222,"user_id":"100715","doi":"10.1524/zpch.2008.5401","language":[{"iso":"eng"}],"_id":"63966","page":"1389–1406","intvolume":"       222","date_updated":"2026-02-17T16:17:44Z","publication_identifier":{"issn":["0942-9352"]},"author":[{"id":"118165","last_name":"Gutmann","first_name":"Torsten","full_name":"Gutmann, Torsten"},{"first_name":"Annika","last_name":"Schweitzer","full_name":"Schweitzer, Annika"},{"full_name":"Waechtler, Maria","last_name":"Waechtler","first_name":"Maria"},{"first_name":"Hergen","last_name":"Breitzke","full_name":"Breitzke, Hergen"},{"full_name":"Buchholz, Axel","last_name":"Buchholz","first_name":"Axel"},{"full_name":"Plass, Winfried","first_name":"Winfried","last_name":"Plass"},{"last_name":"Buntkowsky","first_name":"Gerd","full_name":"Buntkowsky, Gerd"}],"year":"2008","title":"DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes","status":"public"},{"publication_identifier":{"issn":["0942-9352"]},"author":[{"full_name":"Buntkowsky, G.","first_name":"G.","last_name":"Buntkowsky"},{"full_name":"Limbach, H. 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Buntkowsky <i>et al.</i>, “Mechanisms of dipolar ortho/para-H2O conversion in ice,” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 7, pp. 1049–1063, 2008, doi: <a href=\"https://doi.org/10.1524/zpch.2008.5359\">10.1524/zpch.2008.5359</a>.","mla":"Buntkowsky, G., et al. “Mechanisms of Dipolar Ortho/Para-H2O Conversion in Ice.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 7, 2008, pp. 1049–1063, doi:<a href=\"https://doi.org/10.1524/zpch.2008.5359\">10.1524/zpch.2008.5359</a>.","apa":"Buntkowsky, G., Limbach, H. H., Walaszek, B., Adamczyk, A., Xu, Y., Breitzke, H., Schweitzer, A., Gutmann, T., Waechtler, M., Frydel, J., Elnmler, T., Amadeu, N., Tietze, D., &#38; Chaudret, B. (2008). Mechanisms of dipolar ortho/para-H2O conversion in ice. <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, <i>222</i>(7), 1049–1063. <a href=\"https://doi.org/10.1524/zpch.2008.5359\">https://doi.org/10.1524/zpch.2008.5359</a>","bibtex":"@article{Buntkowsky_Limbach_Walaszek_Adamczyk_Xu_Breitzke_Schweitzer_Gutmann_Waechtler_Frydel_et al._2008, title={Mechanisms of dipolar ortho/para-H2O conversion in ice}, volume={222}, DOI={<a href=\"https://doi.org/10.1524/zpch.2008.5359\">10.1524/zpch.2008.5359</a>}, number={7}, journal={Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics}, author={Buntkowsky, G. and Limbach, H. H. and Walaszek, B. and Adamczyk, A. and Xu, Y. and Breitzke, H. and Schweitzer, A. and Gutmann, Torsten and Waechtler, M. and Frydel, J. and et al.}, year={2008}, pages={1049–1063} }","ama":"Buntkowsky G, Limbach HH, Walaszek B, et al. Mechanisms of dipolar ortho/para-H2O conversion in ice. <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>. 2008;222(7):1049–1063. doi:<a href=\"https://doi.org/10.1524/zpch.2008.5359\">10.1524/zpch.2008.5359</a>","short":"G. Buntkowsky, H.H. Limbach, B. Walaszek, A. Adamczyk, Y. Xu, H. Breitzke, A. Schweitzer, T. Gutmann, M. Waechtler, J. Frydel, T. Elnmler, N. Amadeu, D. Tietze, B. Chaudret, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics 222 (2008) 1049–1063.","chicago":"Buntkowsky, G., H. H. Limbach, B. Walaszek, A. Adamczyk, Y. Xu, H. Breitzke, A. Schweitzer, et al. “Mechanisms of Dipolar Ortho/Para-H2O Conversion in Ice.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i> 222, no. 7 (2008): 1049–1063. <a href=\"https://doi.org/10.1524/zpch.2008.5359\">https://doi.org/10.1524/zpch.2008.5359</a>."},"publication":"Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics","issue":"7","extern":"1","date_created":"2026-02-07T09:03:15Z","type":"journal_article"}]