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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F10%3A00349209%21RIV11-MSM-61388955
rdf:type
n15:Vysledek skos:Concept
dcterms:description
This review provides an overview of density functional theory (DFT) calculations in a consequence with spectroelectrochemical measurements on mononuclear and symmetrically or unsymmetrically bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calculations of molecular structures, vibrational frequencies, electronic and electron paramagnetic resonance spectral data. DFT calculations enable us to identity the primary redox site and the electron and spin-density distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between experimental and quantum chemical results demonstrate that modern DFT is a powerful tool to address issues like ligand non-innocence and electron and spin delocalization in systems containing both redox-active metal ions and redox-active ligands. This review provides an overview of density functional theory (DFT) calculations in a consequence with spectroelectrochemical measurements on mononuclear and symmetrically or unsymmetrically bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calculations of molecular structures, vibrational frequencies, electronic and electron paramagnetic resonance spectral data. DFT calculations enable us to identity the primary redox site and the electron and spin-density distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between experimental and quantum chemical results demonstrate that modern DFT is a powerful tool to address issues like ligand non-innocence and electron and spin delocalization in systems containing both redox-active metal ions and redox-active ligands.
dcterms:title
Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
skos:prefLabel
Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
skos:notation
RIV/61388955:_____/10:00349209!RIV11-MSM-61388955
n3:aktivita
n11:P n11:Z
n3:aktivity
P(1P05OC068), P(KAN100400702), P(OC 139), P(OC09043), Z(AV0Z40400503)
n3:cisloPeriodika
13-14
n3:dodaniDat
n10:2011
n3:domaciTvurceVysledku
n13:3953084
n3:druhVysledku
n12:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n8:predkladatel
n3:idSjednocenehoVysledku
283641
n3:idVysledku
RIV/61388955:_____/10:00349209
n3:jazykVysledku
n18:eng
n3:klicovaSlova
density functional thoery; non-innocent ligands; ruthenium
n3:klicoveSlovo
n5:density%20functional%20thoery n5:non-innocent%20ligands n5:ruthenium
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[9CCA3B5BB915]
n3:nazevZdroje
Coordination Chemistry Reviews
n3:obor
n4:CG
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:projekt
n9:1P05OC068 n9:OC%20139 n9:OC09043 n9:KAN100400702
n3:rokUplatneniVysledku
n10:2010
n3:svazekPeriodika
254
n3:tvurceVysledku
Winter, R. F. Kaim, W. Záliš, Stanislav
n3:wos
000278303400003
n3:zamer
n16:AV0Z40400503
s:issn
0010-8545
s:numberOfPages
14