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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>","short":"B. Walaszek, A. Adamczyk, T. Pery, Y. Xu, T. Gutmann, N. de S. Amadeu, S. Ulrich, H. Breitzke, H.M. Vieth, S. Sabo-Etienne, B. Chaudret, H.-H. Limbach, G. Buntkowsky, Journal of the American Chemical Society 130 (2008) 17502–17508.","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} }"},"issue":"51","publication":"Journal of the American Chemical Society"},{"author":[{"full_name":"Schweitzer, Annika","last_name":"Schweitzer","first_name":"Annika"},{"last_name":"Gutmann","first_name":"Torsten","full_name":"Gutmann, Torsten","id":"118165"},{"last_name":"Wächtler","first_name":"Maria","full_name":"Wächtler, Maria"},{"last_name":"Breitzke","first_name":"Hergen","full_name":"Breitzke, Hergen"},{"last_name":"Buchholz","first_name":"Axel","full_name":"Buchholz, Axel"},{"full_name":"Plass, Winfried","first_name":"Winfried","last_name":"Plass"},{"full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky","first_name":"Gerd"}],"title":"51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases","status":"public","year":"2008","intvolume":"        34","date_updated":"2026-02-17T16:13:21Z","_id":"64041","language":[{"iso":"eng"}],"page":"52–67","volume":34,"user_id":"100715","doi":"10.1016/j.ssnmr.2008.02.003","citation":{"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>.","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>","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>","short":"A. Schweitzer, T. Gutmann, M. Wächtler, H. Breitzke, A. Buchholz, W. Plass, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 34 (2008) 52–67.","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>."},"publication":"Solid State Nuclear Magnetic Resonance","issue":"1–2","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"}],"date_created":"2026-02-07T16:10:01Z","keyword":["51V NMR","Model system","Ab initio calculation","Cis-dioxovanadium(V) complex","Haloperoxidase","Numerical optimization","Quadrupolar interaction"],"type":"journal_article"}]