---
_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'
...