Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2017: 1.144
5-year IMPACT FACTOR: 1.144

CiteScore 2017: 1.08

SCImago Journal Rank (SJR) 2017: 0.495
Source Normalized Impact per Paper (SNIP) 2017: 0.495

Online
ISSN
2196-7156
See all formats and pricing
More options …
Volume 222, Issue 8-9

Issues

DFT Calculations of 51V Solid-State NMR Parameters of Vanadium(V) Model Complexes

Torsten Gutmann / Annika Schweitzer / Maria Wächtler / Hergen Breitzke / Axel Buchholz / Winfried Plass / Gerd Buntkowsky
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2008.5401

Abstract

Two cis-dioxovanadium(V) complexes and three monooxovanadium(V) complexes with different coordination numbers and ligand spheres, serving as model complexes for vanadium haloperoxidases, were studied by 51V solid-state NMR spectroscopy. The most important 51V solid-state NMR parameters (quadrupolar coupling constant CQ, asymmetry of the EFG tensor ηQ, isotropic chemical shift δiso, chemical shift anisotropy δσ, asymmetry of the CSA tensor ησ and the Euler angles α, β and γ) describing the quadrupolar and chemical shift anisotropy interactions were determined theoretically with DFT methods employing the B3LYP functional and experimentally using genetic fitting algorithms. Calculations of δiso values were treated with different referencing values of VOCl3 computed with different-sized basis sets using the “counterpoise method”. The calculated CQ values were discussed in terms of the quadrupolar moment Q. Absolute tensor orientations of CSA and EFG tensors were computed by DFT. These orientations were found to correlate to structural features of the model complexes.

Keywords: Solid-State NMR; Vanadium; Haloperoxidase; DFT; Quadrupolar Interaction

About the article

* Correspondence address: FU-Berlin, Chemie, Takustr. 3, 14195 Berlin, Deutschland,


Published Online: 2009-09-25

Published in Print: 2008-08-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 222, Issue 8-9, Pages 1389–1406, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2008.5401.

Export Citation

© by Oldenbourg Wissenschaftsverlag, München, Germany.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Craig C. McLauchlan, Heide A. Murakami, Craig A. Wallace, and Debbie C. Crans
Journal of Inorganic Biochemistry, 2018
[2]
Aany S. L. Thankamony, Stefan Knoche, Sarah Bothe, Alfons Drochner, Anil P. Jagtap, Snorri Th. Sigurdsson, Herbert Vogel, Bastian J. M. Etzold, Torsten Gutmann, and Gerd Buntkowsky
The Journal of Physical Chemistry C, 2017
[3]
Rupal Gupta, Jenna Yehl, Mingyue Li, and Tatyana Polenova
Canadian Journal of Chemistry, 2015, Volume 93, Number 9, Page 929
[4]
Rupal Gupta, Guangjin Hou, Rokus Renirie, Ron Wever, and Tatyana Polenova
Journal of the American Chemical Society, 2015, Volume 137, Number 16, Page 5618
[5]
Annika Fenn, Maria Wächtler, Hergen Breitzke, Axel Buchholz, Ines Lippold, Winfried Plass, and Gerd Buntkowsky
Solid State Nuclear Magnetic Resonance, 2011, Volume 40, Number 2, Page 60
[7]
Mingyue Li, Jenna Yehl, Guangjin Hou, Pabitra B. Chatterjee, Amir Goldbourt, Debbie C. Crans, and Tatyana Polenova
Inorganic Chemistry, 2015, Volume 54, Number 4, Page 1363
[8]
Iker del Rosal, Torsten Gutmann, Laurent Maron, Franck Jolibois, Bruno Chaudret, Bernadeta Walaszek, Hans-Heinrich Limbach, Romuald Poteau, and Gerd Buntkowsky
Physical Chemistry Chemical Physics, 2009, Volume 11, Number 27, Page 5657
[9]
Olga Goncharova-Zapata, Pabitra B. Chatterjee, Guangjin Hou, Laurence L. Quinn, Mingyue Li, Jenna Yehl, Debbie C. Crans, and Tatyana Polenova
CrystEngComm, 2013, Volume 15, Number 43, Page 8776
[10]
Pabitra B. Chatterjee, Olga Goncharov-Zapata, Guangjin Hou, Olga Dmitrenko, Tatyana Polenova, and Debbie C. Crans
European Journal of Inorganic Chemistry, 2012, Volume 2012, Number 29, Page 4644
[11]
Annika Fenn, Maria Wächtler, Torsten Gutmann, Hergen Breitzke, Axel Buchholz, Ines Lippold, Winfried Plass, and Gerd Buntkowsky
Solid State Nuclear Magnetic Resonance, 2009, Volume 36, Number 4, Page 192

Comments (0)

Please log in or register to comment.
Log in