---
_id: '63951'
abstract:
- lang: eng
  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    including two new complexes with previously unpublished data and 13 complexes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.
author:
- first_name: Annika
  full_name: Fenn, Annika
  last_name: Fenn
- first_name: Maria
  full_name: Wächtler, Maria
  last_name: Wächtler
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: Hergen
  full_name: Breitzke, Hergen
  last_name: Breitzke
- first_name: Axel
  full_name: Buchholz, Axel
  last_name: Buchholz
- first_name: Ines
  full_name: Lippold, Ines
  last_name: Lippold
- first_name: Winfried
  full_name: Plass, Winfried
  last_name: Plass
- first_name: Gerd
  full_name: Buntkowsky, Gerd
  last_name: Buntkowsky
citation:
  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>
  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>
  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}
    }'
  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>.'
  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>.
  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.
date_created: 2026-02-07T15:33:58Z
date_updated: 2026-02-17T16:18:21Z
doi: 10.1016/j.ssnmr.2009.11.003
extern: '1'
intvolume: '        36'
issue: '4'
keyword:
- 51V NMR
- Cis-dioxovanadium (v) complex
- Model system
- Vanadate
language:
- iso: eng
page: 192–201
publication: Solid State Nuclear Magnetic Resonance
status: public
title: Correlations between 51V solid-state NMR parameters and chemical structure
  of vanadium (V) complexes as models for related metalloproteins and catalysts
type: journal_article
user_id: '100715'
volume: 36
year: '2009'
...
---
_id: '64041'
abstract:
- lang: eng
  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.
author:
- first_name: Annika
  full_name: Schweitzer, Annika
  last_name: Schweitzer
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: Maria
  full_name: Wächtler, Maria
  last_name: Wächtler
- first_name: Hergen
  full_name: Breitzke, Hergen
  last_name: Breitzke
- first_name: Axel
  full_name: Buchholz, Axel
  last_name: Buchholz
- first_name: Winfried
  full_name: Plass, Winfried
  last_name: Plass
- first_name: Gerd
  full_name: Buntkowsky, Gerd
  last_name: Buntkowsky
citation:
  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>
  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} }'
  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>.'
  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>.'
  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.
date_created: 2026-02-07T16:10:01Z
date_updated: 2026-02-17T16:13:21Z
doi: 10.1016/j.ssnmr.2008.02.003
extern: '1'
intvolume: '        34'
issue: 1–2
keyword:
- 51V NMR
- Model system
- Ab initio calculation
- Cis-dioxovanadium(V) complex
- Haloperoxidase
- Numerical optimization
- Quadrupolar interaction
language:
- iso: eng
page: 52–67
publication: Solid State Nuclear Magnetic Resonance
status: public
title: 51V solid-state NMR investigations and DFT studies of model compounds for vanadium
  haloperoxidases
type: journal_article
user_id: '100715'
volume: 34
year: '2008'
...