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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F01%3A00058716%21RIV13-MSM-14310___
rdf:type
skos:Concept n16:Vysledek
dcterms:description
Deviations of the coordination arrangement of vanadyl complexes from a regular square pyramid are thought to influence, among other things, their biological function. Such structural distortions have been found to be reflected characteristic ally in EPR spectra (Cornman et al. Inorg. Chem. 1997, 366, 6401), In this work, density functional calculations of electronic tensors and metal hyperfine Ccoupling tensors,, have been carried out for a series of four of these vanadyl complexes with structure,, ranging from nearly trigonal bipyramidal (TBP-5) to nearly square pyramidal (SQP-5). The EPR spectroscopic parameters have been rationalized in terms of electronic and geometrical structures. Using all relevant perturbation operators together with local or gradient-corrected density functionals, Deltag-tensor components are underestimated systematically by ca. 40%. Deviations of the coordination arrangement of vanadyl complexes from a regular square pyramid are thought to influence, among other things, their biological function. Such structural distortions have been found to be reflected characteristic ally in EPR spectra (Cornman et al. Inorg. Chem. 1997, 366, 6401), In this work, density functional calculations of electronic tensors and metal hyperfine Ccoupling tensors,, have been carried out for a series of four of these vanadyl complexes with structure,, ranging from nearly trigonal bipyramidal (TBP-5) to nearly square pyramidal (SQP-5). The EPR spectroscopic parameters have been rationalized in terms of electronic and geometrical structures. Using all relevant perturbation operators together with local or gradient-corrected density functionals, Deltag-tensor components are underestimated systematically by ca. 40%.
dcterms:title
A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands
skos:prefLabel
A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands
skos:notation
RIV/00216224:14310/01:00058716!RIV13-MSM-14310___
n3:aktivita
n14:P
n3:aktivity
P(LN00A016)
n3:cisloPeriodika
50
n3:dodaniDat
n9:2013
n3:domaciTvurceVysledku
n15:1962604
n3:druhVysledku
n13:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
672108
n3:idVysledku
RIV/00216224:14310/01:00058716
n3:jazykVysledku
n12:eng
n3:klicovaSlova
ELECTRON-PARAMAGNETIC-RESONANCE; TRANSITION-METAL COMPLEXES; G-TENSORS; CHEMICAL-SHIFTS; HARTREE-FOCK; PULSED ENDOR; ENERGY; PSEUDOPOTENTIALS; EXCHANGE; ELEMENTS
n3:klicoveSlovo
n8:ELEMENTS n8:CHEMICAL-SHIFTS n8:PSEUDOPOTENTIALS n8:EXCHANGE n8:ENERGY n8:G-TENSORS n8:PULSED%20ENDOR n8:TRANSITION-METAL%20COMPLEXES n8:HARTREE-FOCK n8:ELECTRON-PARAMAGNETIC-RESONANCE
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[283EFE672526]
n3:nazevZdroje
J. Phys. Chem. B
n3:obor
n6:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:projekt
n11:LN00A016
n3:rokUplatneniVysledku
n9:2001
n3:svazekPeriodika
105
n3:tvurceVysledku
Kaupp, Martin Munzarová, Markéta
s:issn
1089-5647
s:numberOfPages
9
n18:organizacniJednotka
14310