Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F05%3A00021718" target="_blank" >RIV/00216224:14310/05:00021718 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin
Original language description
Electronic g tensors and hyperfine coupling tensors have been calculated for amavadin, an unusual eight-coordinate vanadium(IV) complex isolated from Amanita muscaria mushrooms. Different density-functional methods have been compared, ranging from localvia gradient-corrected to hybrid functionals with a variable Hartree-Fock exchange admixture. For both electron paramagnetic resonance (EPR) properties, hybrid functionals with an appreciable exact-exchange admixture provide the closest agreement with experimental data. Second-order spin-orbit corrections provide non-negligible contributions to the V-51 hyperfine tensor. The orientation of g and A tensors relative to each other also depends on spin-orbit corrections to the A tensor. A rationalization for the close resemblance of the EPR parameters of amavadin to those of the structurally rather different vanadyl complexes is provided, based on the nature of the relevant frontier orbitals.
Czech name
Srovnanaci studie EPR-parametru amavadinu metodou funkcionalu hustoty
Czech description
Elektronicke g-tensory a hyperjemne stepici tensory byly vypocteny pro amavadin, neobvykly 8-koordinovany komplex vanadu(IV) izolovaneho z hub Amanita Muscaria.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1089-5639
e-ISSN
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Volume of the periodical
109
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
4227-4233
UT code for WoS article
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EID of the result in the Scopus database
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