[{"user_id":"100715","_id":"63965","extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Solid State Nuclear Magnetic Resonance","status":"public","author":[{"last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165","first_name":"Torsten"},{"first_name":"Tomasz","full_name":"Ratajczyk, Tomasz","last_name":"Ratajczyk"},{"first_name":"Yeping","full_name":"Xu, Yeping","last_name":"Xu"},{"last_name":"Breitzke","full_name":"Breitzke, Hergen","first_name":"Hergen"},{"first_name":"Anna","full_name":"Gruenberg, Anna","last_name":"Gruenberg"},{"last_name":"Dillenberger","full_name":"Dillenberger, Sonja","first_name":"Sonja"},{"first_name":"Ute","full_name":"Bommerich, Ute","last_name":"Bommerich"},{"first_name":"Thomas","last_name":"Trantzschel","full_name":"Trantzschel, Thomas"},{"full_name":"Bernarding, Johannes","last_name":"Bernarding","first_name":"Johannes"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"date_created":"2026-02-07T15:38:55Z","volume":38,"date_updated":"2026-02-17T16:17:46Z","doi":"10.1016/j.ssnmr.2011.03.001","title":"Understanding the leaching properties of heterogenized catalysts: A combined solid-state and PHIP NMR study","issue":"4","citation":{"chicago":"Gutmann, Torsten, Tomasz Ratajczyk, Yeping Xu, Hergen Breitzke, Anna Gruenberg, Sonja Dillenberger, Ute Bommerich, Thomas Trantzschel, Johannes Bernarding, and Gerd Buntkowsky. “Understanding the Leaching Properties of Heterogenized Catalysts: A Combined Solid-State and PHIP NMR Study.” <i>Solid State Nuclear Magnetic Resonance</i> 38, no. 4 (2010): 90–96. <a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">https://doi.org/10.1016/j.ssnmr.2011.03.001</a>.","ieee":"T. Gutmann <i>et al.</i>, “Understanding the leaching properties of heterogenized catalysts: A combined solid-state and PHIP NMR study,” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 38, no. 4, pp. 90–96, 2010, doi: <a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">10.1016/j.ssnmr.2011.03.001</a>.","ama":"Gutmann T, Ratajczyk T, Xu Y, et al. Understanding the leaching properties of heterogenized catalysts: A combined solid-state and PHIP NMR study. <i>Solid State Nuclear Magnetic Resonance</i>. 2010;38(4):90–96. doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">10.1016/j.ssnmr.2011.03.001</a>","mla":"Gutmann, Torsten, et al. “Understanding the Leaching Properties of Heterogenized Catalysts: A Combined Solid-State and PHIP NMR Study.” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 38, no. 4, 2010, pp. 90–96, doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">10.1016/j.ssnmr.2011.03.001</a>.","bibtex":"@article{Gutmann_Ratajczyk_Xu_Breitzke_Gruenberg_Dillenberger_Bommerich_Trantzschel_Bernarding_Buntkowsky_2010, title={Understanding the leaching properties of heterogenized catalysts: A combined solid-state and PHIP NMR study}, volume={38}, DOI={<a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">10.1016/j.ssnmr.2011.03.001</a>}, number={4}, journal={Solid State Nuclear Magnetic Resonance}, author={Gutmann, Torsten and Ratajczyk, Tomasz and Xu, Yeping and Breitzke, Hergen and Gruenberg, Anna and Dillenberger, Sonja and Bommerich, Ute and Trantzschel, Thomas and Bernarding, Johannes and Buntkowsky, Gerd}, year={2010}, pages={90–96} }","short":"T. Gutmann, T. Ratajczyk, Y. Xu, H. Breitzke, A. Gruenberg, S. Dillenberger, U. Bommerich, T. Trantzschel, J. Bernarding, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 38 (2010) 90–96.","apa":"Gutmann, T., Ratajczyk, T., Xu, Y., Breitzke, H., Gruenberg, A., Dillenberger, S., Bommerich, U., Trantzschel, T., Bernarding, J., &#38; Buntkowsky, G. (2010). Understanding the leaching properties of heterogenized catalysts: A combined solid-state and PHIP NMR study. <i>Solid State Nuclear Magnetic Resonance</i>, <i>38</i>(4), 90–96. <a href=\"https://doi.org/10.1016/j.ssnmr.2011.03.001\">https://doi.org/10.1016/j.ssnmr.2011.03.001</a>"},"intvolume":"        38","page":"90–96","year":"2010"},{"keyword":["51V MAS NMR spectroscopy","Genetic algorithms","Iterative fitting procedures","Model complexes for vanadium haloperoxidases"],"extern":"1","language":[{"iso":"eng"}],"_id":"64055","user_id":"100715","abstract":[{"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.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Solid State Nuclear Magnetic Resonance","title":"Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms","doi":"10.1016/j.ssnmr.2008.11.003","date_updated":"2026-02-17T16:12:50Z","date_created":"2026-02-07T16:15:57Z","author":[{"full_name":"Waechtler, Maria","last_name":"Waechtler","first_name":"Maria"},{"first_name":"Annika","last_name":"Schweitzer","full_name":"Schweitzer, Annika"},{"first_name":"Torsten","last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165"},{"first_name":"Hergen","last_name":"Breitzke","full_name":"Breitzke, Hergen"},{"last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd","first_name":"Gerd"}],"volume":35,"year":"2009","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} }","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>.","short":"M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 35 (2009) 37–48.","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>","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>.","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>.","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>"},"intvolume":"        35","page":"37–48","issue":"1"},{"extern":"1","language":[{"iso":"eng"}],"user_id":"100715","_id":"63967","status":"public","type":"journal_article","publication":"Physical Chemistry Chemical Physics","doi":"10.1039/b908198d","title":"Para-hydrogen induced polarization in homogeneous phase-an example of how ionic liquids affect homogenization and thus activation of catalysts","date_created":"2026-02-07T15:39:34Z","author":[{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"first_name":"Martin","full_name":"Sellin, Martin","last_name":"Sellin"},{"first_name":"Hergen","full_name":"Breitzke, Hergen","last_name":"Breitzke"},{"last_name":"Stark","full_name":"Stark, Annegret","first_name":"Annegret"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"volume":11,"date_updated":"2026-02-17T16:17:43Z","citation":{"apa":"Gutmann, T., Sellin, M., Breitzke, H., Stark, A., &#38; Buntkowsky, G. (2009). Para-hydrogen induced polarization in homogeneous phase-an example of how ionic liquids affect homogenization and thus activation of catalysts. <i>Physical Chemistry Chemical Physics</i>, <i>11</i>(40), 9170–9175. <a href=\"https://doi.org/10.1039/b908198d\">https://doi.org/10.1039/b908198d</a>","bibtex":"@article{Gutmann_Sellin_Breitzke_Stark_Buntkowsky_2009, title={Para-hydrogen induced polarization in homogeneous phase-an example of how ionic liquids affect homogenization and thus activation of catalysts}, volume={11}, DOI={<a href=\"https://doi.org/10.1039/b908198d\">10.1039/b908198d</a>}, number={40}, journal={Physical Chemistry Chemical Physics}, author={Gutmann, Torsten and Sellin, Martin and Breitzke, Hergen and Stark, Annegret and Buntkowsky, Gerd}, year={2009}, pages={9170–9175} }","mla":"Gutmann, Torsten, et al. “Para-Hydrogen Induced Polarization in Homogeneous Phase-an Example of How Ionic Liquids Affect Homogenization and Thus Activation of Catalysts.” <i>Physical Chemistry Chemical Physics</i>, vol. 11, no. 40, 2009, pp. 9170–9175, doi:<a href=\"https://doi.org/10.1039/b908198d\">10.1039/b908198d</a>.","short":"T. Gutmann, M. Sellin, H. Breitzke, A. Stark, G. Buntkowsky, Physical Chemistry Chemical Physics 11 (2009) 9170–9175.","ama":"Gutmann T, Sellin M, Breitzke H, Stark A, Buntkowsky G. Para-hydrogen induced polarization in homogeneous phase-an example of how ionic liquids affect homogenization and thus activation of catalysts. <i>Physical Chemistry Chemical Physics</i>. 2009;11(40):9170–9175. doi:<a href=\"https://doi.org/10.1039/b908198d\">10.1039/b908198d</a>","ieee":"T. Gutmann, M. Sellin, H. Breitzke, A. Stark, and G. Buntkowsky, “Para-hydrogen induced polarization in homogeneous phase-an example of how ionic liquids affect homogenization and thus activation of catalysts,” <i>Physical Chemistry Chemical Physics</i>, vol. 11, no. 40, pp. 9170–9175, 2009, doi: <a href=\"https://doi.org/10.1039/b908198d\">10.1039/b908198d</a>.","chicago":"Gutmann, Torsten, Martin Sellin, Hergen Breitzke, Annegret Stark, and Gerd Buntkowsky. “Para-Hydrogen Induced Polarization in Homogeneous Phase-an Example of How Ionic Liquids Affect Homogenization and Thus Activation of Catalysts.” <i>Physical Chemistry Chemical Physics</i> 11, no. 40 (2009): 9170–9175. <a href=\"https://doi.org/10.1039/b908198d\">https://doi.org/10.1039/b908198d</a>."},"intvolume":"        11","page":"9170–9175","year":"2009","issue":"40"},{"date_updated":"2026-02-17T16:18:21Z","volume":36,"author":[{"last_name":"Fenn","full_name":"Fenn, Annika","first_name":"Annika"},{"full_name":"Wächtler, Maria","last_name":"Wächtler","first_name":"Maria"},{"last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten","first_name":"Torsten"},{"last_name":"Breitzke","full_name":"Breitzke, Hergen","first_name":"Hergen"},{"full_name":"Buchholz, Axel","last_name":"Buchholz","first_name":"Axel"},{"first_name":"Ines","full_name":"Lippold, Ines","last_name":"Lippold"},{"full_name":"Plass, Winfried","last_name":"Plass","first_name":"Winfried"},{"full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky","first_name":"Gerd"}],"date_created":"2026-02-07T15:33:58Z","title":"Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts","doi":"10.1016/j.ssnmr.2009.11.003","issue":"4","year":"2009","page":"192–201","intvolume":"        36","citation":{"mla":"Fenn, Annika, et al. “Correlations between 51V Solid-State NMR Parameters and Chemical Structure of Vanadium (V) Complexes as Models for Related Metalloproteins and Catalysts.” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 36, no. 4, 2009, pp. 192–201, doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">10.1016/j.ssnmr.2009.11.003</a>.","bibtex":"@article{Fenn_Wächtler_Gutmann_Breitzke_Buchholz_Lippold_Plass_Buntkowsky_2009, title={Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts}, volume={36}, DOI={<a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">10.1016/j.ssnmr.2009.11.003</a>}, number={4}, journal={Solid State Nuclear Magnetic Resonance}, author={Fenn, Annika and Wächtler, Maria and Gutmann, Torsten and Breitzke, Hergen and Buchholz, Axel and Lippold, Ines and Plass, Winfried and Buntkowsky, Gerd}, year={2009}, pages={192–201} }","short":"A. Fenn, M. Wächtler, T. Gutmann, H. Breitzke, A. Buchholz, I. Lippold, W. Plass, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 36 (2009) 192–201.","apa":"Fenn, A., Wächtler, M., Gutmann, T., Breitzke, H., Buchholz, A., Lippold, I., Plass, W., &#38; Buntkowsky, G. (2009). Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts. <i>Solid State Nuclear Magnetic Resonance</i>, <i>36</i>(4), 192–201. <a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">https://doi.org/10.1016/j.ssnmr.2009.11.003</a>","chicago":"Fenn, Annika, Maria Wächtler, Torsten Gutmann, Hergen Breitzke, Axel Buchholz, Ines Lippold, Winfried Plass, and Gerd Buntkowsky. “Correlations between 51V Solid-State NMR Parameters and Chemical Structure of Vanadium (V) Complexes as Models for Related Metalloproteins and Catalysts.” <i>Solid State Nuclear Magnetic Resonance</i> 36, no. 4 (2009): 192–201. <a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">https://doi.org/10.1016/j.ssnmr.2009.11.003</a>.","ieee":"A. Fenn <i>et al.</i>, “Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts,” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 36, no. 4, pp. 192–201, 2009, doi: <a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">10.1016/j.ssnmr.2009.11.003</a>.","ama":"Fenn A, Wächtler M, Gutmann T, et al. Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts. <i>Solid State Nuclear Magnetic Resonance</i>. 2009;36(4):192–201. doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2009.11.003\">10.1016/j.ssnmr.2009.11.003</a>"},"_id":"63951","user_id":"100715","keyword":["51V NMR","Cis-dioxovanadium (v) complex","Model system","Vanadate"],"extern":"1","language":[{"iso":"eng"}],"publication":"Solid State Nuclear Magnetic Resonance","type":"journal_article","abstract":[{"text":"The parameters describing the quadrupolar and CSA interactions of 51V solid-state MAS NMR investigations of model complexes mimicking vanadoenzymes as well as vanadium containing catalysts and enzyme complexes are interpreted with respect to the chemical structure. The interpretation is based on the data of 15 vanadium complexes including two new complexes with previously unpublished data and 13 complexes with data previously published by us. Correlations between the chemical structure and the 51V solid-state NMR data of this class of compounds have been established. Especially for the isotropic chemical shift δ iso and the chemical shift anisotropy δ σ , correlations with specific structural features like the coordination number of the vanadium atom, the number of coordinating nitrogens, the number of oxygen atoms and the chemical surrounding of the complex could be established for these compounds. Moreover, quantitative correlations between the solid-state NMR parameters and specific bond angles and bond lengths have been obtained. Our results can be of particular interest for future investigations concerning the structure and the mode of action of related vanadoenzymes and vanadate protein assemblies, including the use of vanadate adducts as transition state analogs for phosphate metabolizing systems.","lang":"eng"}],"status":"public"},{"publication":"Physical Chemistry Chemical Physics","type":"journal_article","status":"public","_id":"63941","user_id":"100715","extern":"1","language":[{"iso":"eng"}],"issue":"27","year":"2009","page":"5657–5663","intvolume":"        11","citation":{"mla":"Del Rosal, Iker, et al. “DFT (2)H Quadrupolar Coupling Constants of Ruthenium Complexes: A Good Probe of the Coordination of Hydrides in Conjuction with Experiments.” <i>Physical Chemistry Chemical Physics</i>, vol. 11, no. 27, 2009, pp. 5657–5663, doi:<a href=\"https://doi.org/10.1039/b822150b\">10.1039/b822150b</a>.","short":"I. Del Rosal, T. Gutmann, L. Maron, F. Jolibois, B. Chaudret, B. Walaszek, H.-H. Limbach, R. Poteau, G. Buntkowsky, Physical Chemistry Chemical Physics 11 (2009) 5657–5663.","bibtex":"@article{Del Rosal_Gutmann_Maron_Jolibois_Chaudret_Walaszek_Limbach_Poteau_Buntkowsky_2009, title={DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments}, volume={11}, DOI={<a href=\"https://doi.org/10.1039/b822150b\">10.1039/b822150b</a>}, number={27}, journal={Physical Chemistry Chemical Physics}, author={Del Rosal, Iker and Gutmann, Torsten and Maron, Laurent and Jolibois, Franck and Chaudret, Bruno and Walaszek, Bernadeta and Limbach, Hans-Heinrich and Poteau, Romuald and Buntkowsky, Gerd}, year={2009}, pages={5657–5663} }","apa":"Del Rosal, I., Gutmann, T., Maron, L., Jolibois, F., Chaudret, B., Walaszek, B., Limbach, H.-H., Poteau, R., &#38; Buntkowsky, G. (2009). DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments. <i>Physical Chemistry Chemical Physics</i>, <i>11</i>(27), 5657–5663. <a href=\"https://doi.org/10.1039/b822150b\">https://doi.org/10.1039/b822150b</a>","ama":"Del Rosal I, Gutmann T, Maron L, et al. DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments. <i>Physical Chemistry Chemical Physics</i>. 2009;11(27):5657–5663. doi:<a href=\"https://doi.org/10.1039/b822150b\">10.1039/b822150b</a>","chicago":"Del Rosal, Iker, Torsten Gutmann, Laurent Maron, Franck Jolibois, Bruno Chaudret, Bernadeta Walaszek, Hans-Heinrich Limbach, Romuald Poteau, and Gerd Buntkowsky. “DFT (2)H Quadrupolar Coupling Constants of Ruthenium Complexes: A Good Probe of the Coordination of Hydrides in Conjuction with Experiments.” <i>Physical Chemistry Chemical Physics</i> 11, no. 27 (2009): 5657–5663. <a href=\"https://doi.org/10.1039/b822150b\">https://doi.org/10.1039/b822150b</a>.","ieee":"I. Del Rosal <i>et al.</i>, “DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments,” <i>Physical Chemistry Chemical Physics</i>, vol. 11, no. 27, pp. 5657–5663, 2009, doi: <a href=\"https://doi.org/10.1039/b822150b\">10.1039/b822150b</a>."},"date_updated":"2026-02-17T16:18:40Z","volume":11,"date_created":"2026-02-07T09:09:52Z","author":[{"first_name":"Iker","last_name":"Del Rosal","full_name":"Del Rosal, Iker"},{"last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165","first_name":"Torsten"},{"full_name":"Maron, Laurent","last_name":"Maron","first_name":"Laurent"},{"first_name":"Franck","last_name":"Jolibois","full_name":"Jolibois, Franck"},{"last_name":"Chaudret","full_name":"Chaudret, Bruno","first_name":"Bruno"},{"first_name":"Bernadeta","full_name":"Walaszek, Bernadeta","last_name":"Walaszek"},{"full_name":"Limbach, Hans-Heinrich","last_name":"Limbach","first_name":"Hans-Heinrich"},{"first_name":"Romuald","last_name":"Poteau","full_name":"Poteau, Romuald"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"title":"DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments","doi":"10.1039/b822150b"},{"extern":"1","language":[{"iso":"eng"}],"user_id":"100715","_id":"64056","status":"public","publication":"Journal of the American Chemical Society","type":"journal_article","doi":"10.1021/ja806344y","title":"H-2 Solid-State NMR of Ruthenium Complexes","volume":130,"date_created":"2026-02-07T16:16:20Z","author":[{"first_name":"Bernadeta","last_name":"Walaszek","full_name":"Walaszek, Bernadeta"},{"first_name":"Anna","full_name":"Adamczyk, Anna","last_name":"Adamczyk"},{"first_name":"Tal","last_name":"Pery","full_name":"Pery, Tal"},{"first_name":"Yeping","full_name":"Xu, Yeping","last_name":"Xu"},{"last_name":"Gutmann","id":"118165","full_name":"Gutmann, Torsten","first_name":"Torsten"},{"full_name":"Amadeu, Nader de Sousa","last_name":"Amadeu","first_name":"Nader de Sousa"},{"last_name":"Ulrich","full_name":"Ulrich, Stefan","first_name":"Stefan"},{"first_name":"Hergen","last_name":"Breitzke","full_name":"Breitzke, Hergen"},{"full_name":"Vieth, Hans Martin","last_name":"Vieth","first_name":"Hans Martin"},{"full_name":"Sabo-Etienne, Sylviane","last_name":"Sabo-Etienne","first_name":"Sylviane"},{"first_name":"Bruno","last_name":"Chaudret","full_name":"Chaudret, Bruno"},{"first_name":"Hans-Heinrich","full_name":"Limbach, Hans-Heinrich","last_name":"Limbach"},{"first_name":"Gerd","full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky"}],"date_updated":"2026-02-17T16:12:45Z","intvolume":"       130","page":"17502–17508","citation":{"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>.","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>.","ama":"Walaszek B, Adamczyk A, Pery T, et al. 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>","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>","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>.","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."},"year":"2008","issue":"51"},{"keyword":["51V NMR","Model system","Ab initio calculation","Cis-dioxovanadium(V) complex","Haloperoxidase","Numerical optimization","Quadrupolar interaction"],"language":[{"iso":"eng"}],"extern":"1","_id":"64041","user_id":"100715","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"}],"status":"public","type":"journal_article","publication":"Solid State Nuclear Magnetic Resonance","title":"51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases","doi":"10.1016/j.ssnmr.2008.02.003","date_updated":"2026-02-17T16:13:21Z","date_created":"2026-02-07T16:10:01Z","author":[{"first_name":"Annika","full_name":"Schweitzer, Annika","last_name":"Schweitzer"},{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"full_name":"Wächtler, Maria","last_name":"Wächtler","first_name":"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"},{"first_name":"Gerd","last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd"}],"volume":34,"year":"2008","citation":{"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>","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} }","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>.","short":"A. Schweitzer, T. Gutmann, M. Wächtler, H. Breitzke, A. Buchholz, W. Plass, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 34 (2008) 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>.","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>."},"intvolume":"        34","page":"52–67","issue":"1–2"},{"date_updated":"2026-02-17T16:17:44Z","date_created":"2026-02-07T15:39:17Z","author":[{"first_name":"Torsten","id":"118165","full_name":"Gutmann, Torsten","last_name":"Gutmann"},{"last_name":"Schweitzer","full_name":"Schweitzer, Annika","first_name":"Annika"},{"first_name":"Maria","last_name":"Waechtler","full_name":"Waechtler, Maria"},{"full_name":"Breitzke, Hergen","last_name":"Breitzke","first_name":"Hergen"},{"full_name":"Buchholz, Axel","last_name":"Buchholz","first_name":"Axel"},{"first_name":"Winfried","last_name":"Plass","full_name":"Plass, Winfried"},{"full_name":"Buntkowsky, Gerd","last_name":"Buntkowsky","first_name":"Gerd"}],"volume":222,"title":"DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes","doi":"10.1524/zpch.2008.5401","publication_identifier":{"issn":["0942-9352"]},"issue":"8-9","year":"2008","citation":{"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>","ieee":"T. 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>.","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>.","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} }","short":"T. Gutmann, A. Schweitzer, M. Waechtler, H. Breitzke, A. Buchholz, W. Plass, G. Buntkowsky, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics 222 (2008) 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>.","apa":"Gutmann, T., Schweitzer, A., Waechtler, M., Breitzke, H., Buchholz, A., Plass, W., &#38; Buntkowsky, G. (2008). 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>, <i>222</i>(8–9), 1389–1406. <a href=\"https://doi.org/10.1524/zpch.2008.5401\">https://doi.org/10.1524/zpch.2008.5401</a>"},"page":"1389–1406","intvolume":"       222","_id":"63966","user_id":"100715","extern":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics","status":"public"},{"_id":"63933","user_id":"100715","language":[{"iso":"eng"}],"extern":"1","type":"journal_article","publication":"Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics","status":"public","date_updated":"2026-02-17T16:18:57Z","author":[{"first_name":"G.","full_name":"Buntkowsky, G.","last_name":"Buntkowsky"},{"full_name":"Limbach, H. H.","last_name":"Limbach","first_name":"H. H."},{"last_name":"Walaszek","full_name":"Walaszek, B.","first_name":"B."},{"first_name":"A.","last_name":"Adamczyk","full_name":"Adamczyk, A."},{"first_name":"Y.","last_name":"Xu","full_name":"Xu, Y."},{"first_name":"H.","full_name":"Breitzke, H.","last_name":"Breitzke"},{"first_name":"A.","last_name":"Schweitzer","full_name":"Schweitzer, A."},{"first_name":"Torsten","last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165"},{"full_name":"Waechtler, M.","last_name":"Waechtler","first_name":"M."},{"first_name":"J.","last_name":"Frydel","full_name":"Frydel, J."},{"first_name":"Th","last_name":"Elnmler","full_name":"Elnmler, Th"},{"first_name":"N.","full_name":"Amadeu, N.","last_name":"Amadeu"},{"full_name":"Tietze, D.","last_name":"Tietze","first_name":"D."},{"first_name":"B.","last_name":"Chaudret","full_name":"Chaudret, B."}],"date_created":"2026-02-07T09:03:15Z","volume":222,"title":"Mechanisms of dipolar ortho/para-H2O conversion in ice","doi":"10.1524/zpch.2008.5359","publication_identifier":{"issn":["0942-9352"]},"issue":"7","year":"2008","citation":{"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>","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>.","ieee":"G. 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>.","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>","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.","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} }","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>."},"intvolume":"       222","page":"1049–1063"}]