About: Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 local via 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. 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 local via 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. (en)
Title	Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin (en)
skos:prefLabel	Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin (en)
skos:notation	RIV/00216224:14310/05:00021718!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Munzarová, Markéta
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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	515788
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/05:00021718
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	TRANSITION-METAL-COMPLEXES; SPIN-ORBIT OPERATORS; MOLECULAR HYPERFINE INTERACTIONS; EXCHANGE-CORRELATION POTENTIALS; KOHN-SHAM THEORY; G-TENSORS; AMANITA-MUSCARIA; SHIELDING CONSTANTS; VANADIUM COMPOUND; COUPLING TENSORS (en)
http://linked.open.../riv/klicoveSlovo	TRANSITION-METAL-COMPLEXES G-TENSORS AMANITA-MUSCARIA COUPLING TENSORS EXCHANGE-CORRELATION POTENTIALS KOHN-SHAM THEORY MOLECULAR HYPERFINE INTERACTIONS SHIELDING CONSTANTS SPIN-ORBIT OPERATORS VANADIUM COMPOUND
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F38C5910495C]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
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...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Munzarová, Markéta Kaupp, Martin Remenyi, C.
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
issn	1089-5639
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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