---
_id: '63965'
author:
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Tomasz
full_name: Ratajczyk, Tomasz
last_name: Ratajczyk
- first_name: Yeping
full_name: Xu, Yeping
last_name: Xu
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Anna
full_name: Gruenberg, Anna
last_name: Gruenberg
- first_name: Sonja
full_name: Dillenberger, Sonja
last_name: Dillenberger
- first_name: Ute
full_name: Bommerich, Ute
last_name: Bommerich
- first_name: Thomas
full_name: Trantzschel, Thomas
last_name: Trantzschel
- first_name: Johannes
full_name: Bernarding, Johannes
last_name: Bernarding
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: 'Gutmann T, Ratajczyk T, Xu Y, et al. Understanding the leaching properties
of heterogenized catalysts: A combined solid-state and PHIP NMR study. Solid
State Nuclear Magnetic Resonance. 2010;38(4):90–96. doi:10.1016/j.ssnmr.2011.03.001'
apa: 'Gutmann, T., Ratajczyk, T., Xu, Y., Breitzke, H., Gruenberg, A., Dillenberger,
S., Bommerich, U., Trantzschel, T., Bernarding, J., & Buntkowsky, G. (2010).
Understanding the leaching properties of heterogenized catalysts: A combined solid-state
and PHIP NMR study. Solid State Nuclear Magnetic Resonance, 38(4),
90–96. https://doi.org/10.1016/j.ssnmr.2011.03.001'
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={10.1016/j.ssnmr.2011.03.001},
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} }'
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.” Solid State Nuclear Magnetic Resonance
38, no. 4 (2010): 90–96. https://doi.org/10.1016/j.ssnmr.2011.03.001.'
ieee: 'T. Gutmann et al., “Understanding the leaching properties of heterogenized
catalysts: A combined solid-state and PHIP NMR study,” Solid State Nuclear
Magnetic Resonance, vol. 38, no. 4, pp. 90–96, 2010, doi: 10.1016/j.ssnmr.2011.03.001.'
mla: 'Gutmann, Torsten, et al. “Understanding the Leaching Properties of Heterogenized
Catalysts: A Combined Solid-State and PHIP NMR Study.” Solid State Nuclear
Magnetic Resonance, vol. 38, no. 4, 2010, pp. 90–96, doi:10.1016/j.ssnmr.2011.03.001.'
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.
date_created: 2026-02-07T15:38:55Z
date_updated: 2026-02-17T16:17:46Z
doi: 10.1016/j.ssnmr.2011.03.001
extern: '1'
intvolume: ' 38'
issue: '4'
language:
- iso: eng
page: 90–96
publication: Solid State Nuclear Magnetic Resonance
status: public
title: 'Understanding the leaching properties of heterogenized catalysts: A combined
solid-state and PHIP NMR study'
type: journal_article
user_id: '100715'
volume: 38
year: '2010'
...
---
_id: '64055'
abstract:
- lang: eng
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.
author:
- first_name: Maria
full_name: Waechtler, Maria
last_name: Waechtler
- first_name: Annika
full_name: Schweitzer, Annika
last_name: Schweitzer
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: Waechtler M, Schweitzer A, Gutmann T, Breitzke H, Buntkowsky G. Efficient analysis
of 51V solid-state MAS NMR spectra using genetic algorithms. Solid State Nuclear
Magnetic Resonance. 2009;35(1):37–48. doi:10.1016/j.ssnmr.2008.11.003
apa: Waechtler, M., Schweitzer, A., Gutmann, T., Breitzke, H., & Buntkowsky,
G. (2009). Efficient analysis of 51V solid-state MAS NMR spectra using genetic
algorithms. Solid State Nuclear Magnetic Resonance, 35(1), 37–48.
https://doi.org/10.1016/j.ssnmr.2008.11.003
bibtex: '@article{Waechtler_Schweitzer_Gutmann_Breitzke_Buntkowsky_2009, title={Efficient
analysis of 51V solid-state MAS NMR spectra using genetic algorithms}, volume={35},
DOI={10.1016/j.ssnmr.2008.11.003},
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} }'
chicago: 'Waechtler, Maria, Annika Schweitzer, Torsten Gutmann, Hergen Breitzke,
and Gerd Buntkowsky. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using
Genetic Algorithms.” Solid State Nuclear Magnetic Resonance 35, no. 1 (2009):
37–48. https://doi.org/10.1016/j.ssnmr.2008.11.003.'
ieee: 'M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, and G. Buntkowsky,
“Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms,”
Solid State Nuclear Magnetic Resonance, vol. 35, no. 1, pp. 37–48, 2009,
doi: 10.1016/j.ssnmr.2008.11.003.'
mla: Waechtler, Maria, et al. “Efficient Analysis of 51V Solid-State MAS NMR Spectra
Using Genetic Algorithms.” Solid State Nuclear Magnetic Resonance, vol.
35, no. 1, 2009, pp. 37–48, doi:10.1016/j.ssnmr.2008.11.003.
short: M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid
State Nuclear Magnetic Resonance 35 (2009) 37–48.
date_created: 2026-02-07T16:15:57Z
date_updated: 2026-02-17T16:12:50Z
doi: 10.1016/j.ssnmr.2008.11.003
extern: '1'
intvolume: ' 35'
issue: '1'
keyword:
- 51V MAS NMR spectroscopy
- Genetic algorithms
- Iterative fitting procedures
- Model complexes for vanadium haloperoxidases
language:
- iso: eng
page: 37–48
publication: Solid State Nuclear Magnetic Resonance
status: public
title: Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms
type: journal_article
user_id: '100715'
volume: 35
year: '2009'
...
---
_id: '63967'
author:
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Martin
full_name: Sellin, Martin
last_name: Sellin
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Annegret
full_name: Stark, Annegret
last_name: Stark
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
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. Physical Chemistry Chemical Physics.
2009;11(40):9170–9175. doi:10.1039/b908198d
apa: Gutmann, T., Sellin, M., Breitzke, H., Stark, A., & Buntkowsky, G. (2009).
Para-hydrogen induced polarization in homogeneous phase-an example of how ionic
liquids affect homogenization and thus activation of catalysts. Physical Chemistry
Chemical Physics, 11(40), 9170–9175. https://doi.org/10.1039/b908198d
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={10.1039/b908198d},
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} }'
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.”
Physical Chemistry Chemical Physics 11, no. 40 (2009): 9170–9175. https://doi.org/10.1039/b908198d.'
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,” Physical Chemistry Chemical
Physics, vol. 11, no. 40, pp. 9170–9175, 2009, doi: 10.1039/b908198d.'
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.” Physical Chemistry Chemical Physics, vol. 11, no. 40, 2009,
pp. 9170–9175, doi:10.1039/b908198d.
short: T. Gutmann, M. Sellin, H. Breitzke, A. Stark, G. Buntkowsky, Physical Chemistry
Chemical Physics 11 (2009) 9170–9175.
date_created: 2026-02-07T15:39:34Z
date_updated: 2026-02-17T16:17:43Z
doi: 10.1039/b908198d
extern: '1'
intvolume: ' 11'
issue: '40'
language:
- iso: eng
page: 9170–9175
publication: Physical Chemistry Chemical Physics
status: public
title: Para-hydrogen induced polarization in homogeneous phase-an example of how ionic
liquids affect homogenization and thus activation of catalysts
type: journal_article
user_id: '100715'
volume: 11
year: '2009'
...
---
_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. Solid State Nuclear Magnetic Resonance.
2009;36(4):192–201. doi:10.1016/j.ssnmr.2009.11.003
apa: Fenn, A., Wächtler, M., Gutmann, T., Breitzke, H., Buchholz, A., Lippold, I.,
Plass, W., & Buntkowsky, G. (2009). Correlations between 51V solid-state NMR
parameters and chemical structure of vanadium (V) complexes as models for related
metalloproteins and catalysts. Solid State Nuclear Magnetic Resonance,
36(4), 192–201. https://doi.org/10.1016/j.ssnmr.2009.11.003
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={10.1016/j.ssnmr.2009.11.003},
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.” Solid State Nuclear Magnetic Resonance
36, no. 4 (2009): 192–201. https://doi.org/10.1016/j.ssnmr.2009.11.003.'
ieee: 'A. Fenn et al., “Correlations between 51V solid-state NMR parameters
and chemical structure of vanadium (V) complexes as models for related metalloproteins
and catalysts,” Solid State Nuclear Magnetic Resonance, vol. 36, no. 4,
pp. 192–201, 2009, doi: 10.1016/j.ssnmr.2009.11.003.'
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.” Solid State Nuclear Magnetic Resonance, vol. 36, no. 4,
2009, pp. 192–201, doi:10.1016/j.ssnmr.2009.11.003.
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: '63941'
author:
- first_name: Iker
full_name: Del Rosal, Iker
last_name: Del Rosal
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Laurent
full_name: Maron, Laurent
last_name: Maron
- first_name: Franck
full_name: Jolibois, Franck
last_name: Jolibois
- first_name: Bruno
full_name: Chaudret, Bruno
last_name: Chaudret
- first_name: Bernadeta
full_name: Walaszek, Bernadeta
last_name: Walaszek
- first_name: Hans-Heinrich
full_name: Limbach, Hans-Heinrich
last_name: Limbach
- first_name: Romuald
full_name: Poteau, Romuald
last_name: Poteau
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
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. Physical Chemistry Chemical Physics. 2009;11(27):5657–5663.
doi:10.1039/b822150b'
apa: 'Del Rosal, I., Gutmann, T., Maron, L., Jolibois, F., Chaudret, B., Walaszek,
B., Limbach, H.-H., Poteau, R., & Buntkowsky, G. (2009). DFT (2)H quadrupolar
coupling constants of ruthenium complexes: a good probe of the coordination of
hydrides in conjuction with experiments. Physical Chemistry Chemical Physics,
11(27), 5657–5663. https://doi.org/10.1039/b822150b'
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={10.1039/b822150b}, 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} }'
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.” Physical
Chemistry Chemical Physics 11, no. 27 (2009): 5657–5663. https://doi.org/10.1039/b822150b.'
ieee: 'I. Del Rosal et al., “DFT (2)H quadrupolar coupling constants of ruthenium
complexes: a good probe of the coordination of hydrides in conjuction with experiments,”
Physical Chemistry Chemical Physics, vol. 11, no. 27, pp. 5657–5663, 2009,
doi: 10.1039/b822150b.'
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.”
Physical Chemistry Chemical Physics, vol. 11, no. 27, 2009, pp. 5657–5663,
doi:10.1039/b822150b.'
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.
date_created: 2026-02-07T09:09:52Z
date_updated: 2026-02-17T16:18:40Z
doi: 10.1039/b822150b
extern: '1'
intvolume: ' 11'
issue: '27'
language:
- iso: eng
page: 5657–5663
publication: Physical Chemistry Chemical Physics
status: public
title: 'DFT (2)H quadrupolar coupling constants of ruthenium complexes: a good probe
of the coordination of hydrides in conjuction with experiments'
type: journal_article
user_id: '100715'
volume: 11
year: '2009'
...
---
_id: '64056'
author:
- first_name: Bernadeta
full_name: Walaszek, Bernadeta
last_name: Walaszek
- first_name: Anna
full_name: Adamczyk, Anna
last_name: Adamczyk
- first_name: Tal
full_name: Pery, Tal
last_name: Pery
- first_name: Yeping
full_name: Xu, Yeping
last_name: Xu
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Nader de Sousa
full_name: Amadeu, Nader de Sousa
last_name: Amadeu
- first_name: Stefan
full_name: Ulrich, Stefan
last_name: Ulrich
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Hans Martin
full_name: Vieth, Hans Martin
last_name: Vieth
- first_name: Sylviane
full_name: Sabo-Etienne, Sylviane
last_name: Sabo-Etienne
- first_name: Bruno
full_name: Chaudret, Bruno
last_name: Chaudret
- first_name: Hans-Heinrich
full_name: Limbach, Hans-Heinrich
last_name: Limbach
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: Walaszek B, Adamczyk A, Pery T, et al. H-2 Solid-State NMR of Ruthenium Complexes.
Journal of the American Chemical Society. 2008;130(51):17502–17508. doi:10.1021/ja806344y
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., & Buntkowsky, G. (2008). H-2 Solid-State NMR of Ruthenium Complexes.
Journal of the American Chemical Society, 130(51), 17502–17508.
https://doi.org/10.1021/ja806344y
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={10.1021/ja806344y}, 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} }'
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.” Journal of the American Chemical Society 130, no. 51 (2008):
17502–17508. https://doi.org/10.1021/ja806344y.'
ieee: 'B. Walaszek et al., “H-2 Solid-State NMR of Ruthenium Complexes,”
Journal of the American Chemical Society, vol. 130, no. 51, pp. 17502–17508,
2008, doi: 10.1021/ja806344y.'
mla: Walaszek, Bernadeta, et al. “H-2 Solid-State NMR of Ruthenium Complexes.” Journal
of the American Chemical Society, vol. 130, no. 51, 2008, pp. 17502–17508,
doi:10.1021/ja806344y.
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.
date_created: 2026-02-07T16:16:20Z
date_updated: 2026-02-17T16:12:45Z
doi: 10.1021/ja806344y
extern: '1'
intvolume: ' 130'
issue: '51'
language:
- iso: eng
page: 17502–17508
publication: Journal of the American Chemical Society
status: public
title: H-2 Solid-State NMR of Ruthenium Complexes
type: journal_article
user_id: '100715'
volume: 130
year: '2008'
...
---
_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. Solid State
Nuclear Magnetic Resonance. 2008;34(1–2):52–67. doi:10.1016/j.ssnmr.2008.02.003
apa: Schweitzer, A., Gutmann, T., Wächtler, M., Breitzke, H., Buchholz, A., Plass,
W., & Buntkowsky, G. (2008). 51V solid-state NMR investigations and DFT studies
of model compounds for vanadium haloperoxidases. Solid State Nuclear Magnetic
Resonance, 34(1–2), 52–67. https://doi.org/10.1016/j.ssnmr.2008.02.003
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={10.1016/j.ssnmr.2008.02.003},
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.” Solid State
Nuclear Magnetic Resonance 34, no. 1–2 (2008): 52–67. https://doi.org/10.1016/j.ssnmr.2008.02.003.'
ieee: 'A. Schweitzer et al., “51V solid-state NMR investigations and DFT
studies of model compounds for vanadium haloperoxidases,” Solid State Nuclear
Magnetic Resonance, vol. 34, no. 1–2, pp. 52–67, 2008, doi: 10.1016/j.ssnmr.2008.02.003.'
mla: Schweitzer, Annika, et al. “51V Solid-State NMR Investigations and DFT Studies
of Model Compounds for Vanadium Haloperoxidases.” Solid State Nuclear Magnetic
Resonance, vol. 34, no. 1–2, 2008, pp. 52–67, doi:10.1016/j.ssnmr.2008.02.003.
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'
...
---
_id: '63966'
author:
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Annika
full_name: Schweitzer, Annika
last_name: Schweitzer
- first_name: Maria
full_name: Waechtler, Maria
last_name: Waechtler
- 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: Gutmann T, Schweitzer A, Waechtler M, et al. DFT Calculations of (51)V Solid-State
NMR Parameters of Vanadium(V) Model Complexes. Zeitschrift Fur Physikalische
Chemie-International Journal of Research in Physical Chemistry & Chemical
Physics. 2008;222(8-9):1389–1406. doi:10.1524/zpch.2008.5401
apa: Gutmann, T., Schweitzer, A., Waechtler, M., Breitzke, H., Buchholz, A., Plass,
W., & Buntkowsky, G. (2008). DFT Calculations of (51)V Solid-State NMR Parameters
of Vanadium(V) Model Complexes. Zeitschrift Fur Physikalische Chemie-International
Journal of Research in Physical Chemistry & Chemical Physics, 222(8–9),
1389–1406. https://doi.org/10.1524/zpch.2008.5401
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={10.1524/zpch.2008.5401},
number={8–9}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
of Research in Physical Chemistry & 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}
}'
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.” Zeitschrift Fur
Physikalische Chemie-International Journal of Research in Physical Chemistry &
Chemical Physics 222, no. 8–9 (2008): 1389–1406. https://doi.org/10.1524/zpch.2008.5401.'
ieee: 'T. Gutmann et al., “DFT Calculations of (51)V Solid-State NMR Parameters
of Vanadium(V) Model Complexes,” Zeitschrift Fur Physikalische Chemie-International
Journal of Research in Physical Chemistry & Chemical Physics, vol. 222,
no. 8–9, pp. 1389–1406, 2008, doi: 10.1524/zpch.2008.5401.'
mla: Gutmann, Torsten, et al. “DFT Calculations of (51)V Solid-State NMR Parameters
of Vanadium(V) Model Complexes.” Zeitschrift Fur Physikalische Chemie-International
Journal of Research in Physical Chemistry & Chemical Physics, vol. 222,
no. 8–9, 2008, pp. 1389–1406, doi:10.1524/zpch.2008.5401.
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 & Chemical Physics 222 (2008) 1389–1406.
date_created: 2026-02-07T15:39:17Z
date_updated: 2026-02-17T16:17:44Z
doi: 10.1524/zpch.2008.5401
extern: '1'
intvolume: ' 222'
issue: 8-9
language:
- iso: eng
page: 1389–1406
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
in Physical Chemistry & Chemical Physics
publication_identifier:
issn:
- 0942-9352
status: public
title: DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes
type: journal_article
user_id: '100715'
volume: 222
year: '2008'
...
---
_id: '63933'
author:
- first_name: G.
full_name: Buntkowsky, G.
last_name: Buntkowsky
- first_name: H. H.
full_name: Limbach, H. H.
last_name: Limbach
- first_name: B.
full_name: Walaszek, B.
last_name: Walaszek
- first_name: A.
full_name: Adamczyk, A.
last_name: Adamczyk
- first_name: Y.
full_name: Xu, Y.
last_name: Xu
- first_name: H.
full_name: Breitzke, H.
last_name: Breitzke
- first_name: A.
full_name: Schweitzer, A.
last_name: Schweitzer
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: M.
full_name: Waechtler, M.
last_name: Waechtler
- first_name: J.
full_name: Frydel, J.
last_name: Frydel
- first_name: Th
full_name: Elnmler, Th
last_name: Elnmler
- first_name: N.
full_name: Amadeu, N.
last_name: Amadeu
- first_name: D.
full_name: Tietze, D.
last_name: Tietze
- first_name: B.
full_name: Chaudret, B.
last_name: Chaudret
citation:
ama: Buntkowsky G, Limbach HH, Walaszek B, et al. Mechanisms of dipolar ortho/para-H2O
conversion in ice. Zeitschrift Fur Physikalische Chemie-International Journal
of Research in Physical Chemistry & Chemical Physics. 2008;222(7):1049–1063.
doi:10.1524/zpch.2008.5359
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., & Chaudret, B. (2008). Mechanisms of dipolar ortho/para-H2O
conversion in ice. Zeitschrift Fur Physikalische Chemie-International Journal
of Research in Physical Chemistry & Chemical Physics, 222(7), 1049–1063.
https://doi.org/10.1524/zpch.2008.5359
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={10.1524/zpch.2008.5359},
number={7}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
of Research in Physical Chemistry & 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} }'
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.”
Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical
Chemistry & Chemical Physics 222, no. 7 (2008): 1049–1063. https://doi.org/10.1524/zpch.2008.5359.'
ieee: 'G. Buntkowsky et al., “Mechanisms of dipolar ortho/para-H2O conversion
in ice,” Zeitschrift Fur Physikalische Chemie-International Journal of Research
in Physical Chemistry & Chemical Physics, vol. 222, no. 7, pp. 1049–1063,
2008, doi: 10.1524/zpch.2008.5359.'
mla: Buntkowsky, G., et al. “Mechanisms of Dipolar Ortho/Para-H2O Conversion in
Ice.” Zeitschrift Fur Physikalische Chemie-International Journal of Research
in Physical Chemistry & Chemical Physics, vol. 222, no. 7, 2008, pp. 1049–1063,
doi:10.1524/zpch.2008.5359.
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 & Chemical Physics 222 (2008) 1049–1063.
date_created: 2026-02-07T09:03:15Z
date_updated: 2026-02-17T16:18:57Z
doi: 10.1524/zpch.2008.5359
extern: '1'
intvolume: ' 222'
issue: '7'
language:
- iso: eng
page: 1049–1063
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
in Physical Chemistry & Chemical Physics
publication_identifier:
issn:
- 0942-9352
status: public
title: Mechanisms of dipolar ortho/para-H2O conversion in ice
type: journal_article
user_id: '100715'
volume: 222
year: '2008'
...