Publication detail

A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes

Authors: Honzíček Jan | Vinklárek Jaromír | Nachtigall Petr

Year: 2004

Type of publication: článek v odborném periodiku

Name of source: Chemical Physics

Publisher name: Elsevier Science BV

Place: Amsterdam

Page from-to: 291-298

Titles:

Language	Name	Abstract	Keywords
cze	DFT studie EPR hyperjemného štěpení vanadocenových komplexů	DFT studie EPR hyperjemného štěpení vanadocenových komplexů	metallocene; vanadium; DFT calculations; EPR spectroscopy; HFC tenser
eng	A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes	Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A(iso) calculated with B3PW91 functional correlates fairly well with experimental A(iso) for broad range of vanadocene compounds. Simple scaling of calculated A(iso) was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparison of experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A(iso) with an error that depends on the extent of spin-contamination of the wavefunction.	metallocene; vanadium; DFT calculations; EPR spectroscopy; HFC tenser

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