A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F01%3A00058716" target="_blank" >RIV/00216224:14310/01:00058716 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands

Original language description

Deviations of the coordination arrangement of vanadyl complexes from a regular square pyramid are thought to influence, among other things, their biological function. Such structural distortions have been found to be reflected characteristic ally in EPRspectra (Cornman et al. Inorg. Chem. 1997, 366, 6401), In this work, density functional calculations of electronic tensors and metal hyperfine Ccoupling tensors,, have been carried out for a series of four of these vanadyl complexes with structure,, ranging from nearly trigonal bipyramidal (TBP-5) to nearly square pyramidal (SQP-5). The EPR spectroscopic parameters have been rationalized in terms of electronic and geometrical structures. Using all relevant perturbation operators together with local or gradient-corrected density functionals, Deltag-tensor components are underestimated systematically by ca. 40%.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2001

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

J. Phys. Chem. B

ISSN

1089-5647

e-ISSN

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Volume of the periodical

105

Issue of the periodical within the volume

50

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

12644

UT code for WoS article

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EID of the result in the Scopus database

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