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Statements

Subject Item
n2:RIV%2F67985858%3A_____%2F13%3A00391769%21RIV14-GA0-67985858
rdf:type
n7:Vysledek skos:Concept
dcterms:description
The paper reports the analysis of the bonding interactions in the trinuclear symmetric complex [(tmedaCu)3S2 ](3+). The complex exists as open-shell triplet and discussions concerned the question whether there is or there is not a direct S-S bond in the Cu3S2 core of the complex. In order to contribute to the elucidation of the existing discrepancies in the conclusions of earlier studies, we report in this study the picture of the bonding in the complex as emerging from the analysis of domain averaged Fermi holes (DAFH) and the analysis of the local spin. Based on the results of these analyses, it is possible to conclude that the picture of bonding consistently indicates the existence of weak direct two-center three-electron (2c-3e) S-S bond, but at the same time, the observed lack of any significant local spin in the core of the complex is at odds with the suggested existence of antiferromagnetic coupling among the Cu and S atoms. The paper reports the analysis of the bonding interactions in the trinuclear symmetric complex [(tmedaCu)3S2 ](3+). The complex exists as open-shell triplet and discussions concerned the question whether there is or there is not a direct S-S bond in the Cu3S2 core of the complex. In order to contribute to the elucidation of the existing discrepancies in the conclusions of earlier studies, we report in this study the picture of the bonding in the complex as emerging from the analysis of domain averaged Fermi holes (DAFH) and the analysis of the local spin. Based on the results of these analyses, it is possible to conclude that the picture of bonding consistently indicates the existence of weak direct two-center three-electron (2c-3e) S-S bond, but at the same time, the observed lack of any significant local spin in the core of the complex is at odds with the suggested existence of antiferromagnetic coupling among the Cu and S atoms.
dcterms:title
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
skos:prefLabel
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
skos:notation
RIV/67985858:_____/13:00391769!RIV14-GA0-67985858
n7:predkladatel
n8:ico%3A67985858
n3:aktivita
n18:P n18:I
n3:aktivity
I, P(GA203/09/0118)
n3:cisloPeriodika
9
n3:dodaniDat
n14:2014
n3:domaciTvurceVysledku
n16:9028404
n3:druhVysledku
n19:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
63730
n3:idVysledku
RIV/67985858:_____/13:00391769
n3:jazykVysledku
n5:eng
n3:klicovaSlova
Cu3S2 core; dafh analysis; bonding quandary
n3:klicoveSlovo
n9:Cu3S2%20core n9:dafh%20analysis n9:bonding%20quandary
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[79A78623A459]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n13:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:projekt
n15:GA203%2F09%2F0118
n3:rokUplatneniVysledku
n14:2013
n3:svazekPeriodika
117
n3:tvurceVysledku
Ramos-Córdoba, E. Ponec, Robert Salvador, P.
n3:wos
000315979400013
s:issn
1089-5639
s:numberOfPages
8
n11:doi
10.1021/jp309295r