This HTML5 document contains 46 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n14http://localhost/temp/predkladatel/
n15http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n17http://linked.opendata.cz/ontology/domain/vavai/
n16http://linked.opendata.cz/resource/domain/vavai/zamer/
shttp://schema.org/
n5http://linked.opendata.cz/ontology/domain/vavai/riv/
skoshttp://www.w3.org/2004/02/skos/core#
n9http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F00216224%3A14310%2F05%3A00021718%21RIV10-MSM-14310___/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n6http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n12http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n18http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n13http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n10http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n8http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n7http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F05%3A00021718%21RIV10-MSM-14310___
rdf:type
skos:Concept n17:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216224:14310/05:00021718!RIV10-MSM-14310___
n5:aktivita
n13:Z
n5:aktivity
Z(MSM0021622413)
n5:cisloPeriodika
9
n5:dodaniDat
n7:2010
n5:domaciTvurceVysledku
n15:1962604
n5:druhVysledku
n8:J
n5:duvernostUdaju
n12:S
n5:entitaPredkladatele
n9:predkladatel
n5:idSjednocenehoVysledku
515788
n5:idVysledku
RIV/00216224:14310/05:00021718
n5:jazykVysledku
n18:eng
n5: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
n5:klicoveSlovo
n6:KOHN-SHAM%20THEORY n6:G-TENSORS n6:COUPLING%20TENSORS n6:SPIN-ORBIT%20OPERATORS n6:SHIELDING%20CONSTANTS n6:TRANSITION-METAL-COMPLEXES n6:MOLECULAR%20HYPERFINE%20INTERACTIONS n6:AMANITA-MUSCARIA n6:EXCHANGE-CORRELATION%20POTENTIALS n6:VANADIUM%20COMPOUND
n5:kodStatuVydavatele
US - Spojené státy americké
n5:kontrolniKodProRIV
[F38C5910495C]
n5:nazevZdroje
Journal of Physical Chemistry B
n5:obor
n10:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
3
n5:rokUplatneniVysledku
n7:2005
n5:svazekPeriodika
109
n5:tvurceVysledku
Kaupp, Martin Munzarová, Markéta Remenyi, C.
n5:zamer
n16:MSM0021622413
s:issn
1089-5639
s:numberOfPages
7
n14:organizacniJednotka
14310