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

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About: A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Byla studována vhodnost použití různých výměnných a korelačních funkcionálů hustoty pro výpočty HFC tensorů. Bylo zjištěno, že Aiso počítané pomocí funkcionálu B3PW91 korelují velice dobře s experimentálními hodnotami Aiso. Bylo navrženo jednoduché škálování vypočtených Aiso. Byla nalezena dobrá shoda mezi experimentálními HFC tensory a tensory vypočtenými pro geometrie optimalizované na DFT úrovni (cs) Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that Aiso calculated with B3PW91 functional correlates fairly well with experimental Aiso for broad range of vanadocene compounds. Simple scaling of calculated Aiso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that Aiso calculated with B3PW91 functional correlates fairly well with experimental Aiso for broad range of vanadocene compounds. Simple scaling of calculated Aiso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found (en)
Title	A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes (en) Studium EPR hyperjemné struktury vanadocénových komplexů metodou DFT (cs)
skos:prefLabel	A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes (en) Studium EPR hyperjemné struktury vanadocénových komplexů metodou DFT (cs)
skos:notation	RIV/61388963:_____/04:00100888!RIV/2005/MSM/A57005/N
http://linked.open.../vavai/riv/strany	291;298
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4055905)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Nachtigall, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	552886
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/04:00100888
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	metallocene;DFT calculations;EPR spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	metallocene EPR spectroscopy DFT calculations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[D2899A91540D]
http://linked.open...i/riv/nazevZdroje	Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	305
http://linked.open...iv/tvurceVysledku	Nachtigall, Petr Vinklárek, J. Honzíček, J.
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology
issn	0301-0104
number of pages	8 (xsd:int)

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