Publikace detail

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

Autoři: Honzíček Jan | Vinklárek Jaromír | Nachtigall Petr

Rok: 2004

Druh publikace: článek v odborném periodiku

Název zdroje: Chemical Physics

Název nakladatele: Elsevier Science BV

Místo vydání: Amsterdam

Strana od-do: 291-298

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
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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