"metallocene; vanadium; DFT calculations; EPR spectroscopy; HFC tenser"@en . "25310" . "Vinkl\u00E1rek, Jarom\u00EDr" . "RIV/00216275:25310/04:00001400" . . "A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes" . . "Nachtigall, Petr" . . "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."@en . "291-298" . "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." . . "Chemical Physics" . "A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes"@en . "RIV/00216275:25310/04:00001400!RIV08-MSM-25310___" . . "DFT studie EPR hyperjemn\u00E9ho \u0161t\u011Bpen\u00ED vanadocenov\u00FDch komplex\u016F"@cs . . . . "8"^^ . "DFT studie EPR hyperjemn\u00E9ho \u0161t\u011Bpen\u00ED vanadocenov\u00FDch komplex\u016F"@cs . "305" . . "DFT studie EPR hyperjemn\u00E9ho \u0161t\u011Bpen\u00ED vanadocenov\u00FDch komplex\u016F"@cs . . "[5D7D8157F28D]" . . "A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes" . "3"^^ . . . "Z(MSM 253100001)" . "552885" . "A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes"@en . "NL - Nizozemsko" . "0301-0104" . "Honz\u00ED\u010Dek, Jan" . "1-3" . . . . . "2"^^ . .