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V-51 solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases

Schweitzer, A. and Gutmann, T. and Wächtler, M. and Breitzke, H. and Buchholz, A. and Plass, W. and Buntkowsky, G. (2008):
V-51 solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases.
In: Solid State Nuclear Magnetic Resonance, pp. 52-67, 34, (1-2), [Online-Edition: http://apps.webofknowledge.com/full_record.do?product=WOS&se...],
[Article]

Abstract

Three cis-dioxovanadium(V) complexes with similar N-salicylidenehydrazide ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium haloperoxidases are studied by V-51 solid-state NMR spectroscopy. Their parameters describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar coupling constant C-Q, asymmetry of the quadrupolar tensor eta(Q), isotropic chemical shift delta(iso), chemical shift anisotropy delta(sigma), asymmetry of the chemical shift tensor eta(sigma) and the Euler angles alpha, beta and gamma) 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. (C) 2008 Elsevier Inc. All rights reserved.

Item Type: Article
Erschienen: 2008
Creators: Schweitzer, A. and Gutmann, T. and Wächtler, M. and Breitzke, H. and Buchholz, A. and Plass, W. and Buntkowsky, G.
Title: V-51 solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases
Language: English
Abstract:

Three cis-dioxovanadium(V) complexes with similar N-salicylidenehydrazide ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium haloperoxidases are studied by V-51 solid-state NMR spectroscopy. Their parameters describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar coupling constant C-Q, asymmetry of the quadrupolar tensor eta(Q), isotropic chemical shift delta(iso), chemical shift anisotropy delta(sigma), asymmetry of the chemical shift tensor eta(sigma) and the Euler angles alpha, beta and gamma) 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. (C) 2008 Elsevier Inc. All rights reserved.

Journal or Publication Title: Solid State Nuclear Magnetic Resonance
Volume: 34
Number: 1-2
Uncontrolled Keywords: haloperoxidase model system v-51 nmr cis-dioxovanadium(v) complex quadrupolar interaction ab initio calculation numerical optimization effective core potentials substituted n-salicylidenehydrazides nuclear-magnetic-resonance gaussian-basis sets chemical-shift nmr x-ray-structure hydrogen-bonds supramolecular interactions dioxovanadium(v) complexes molecular calculations
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Physical Chemistry
Date Deposited: 27 Oct 2014 20:49
Official URL: http://apps.webofknowledge.com/full_record.do?product=WOS&se...
Additional Information:

356UF Times Cited:21 Cited References Count:81

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