About: Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin

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About: Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/67985858:_____/13:00391769!RIV14-GA0-67985858
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA203/09/0118)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Ponec, Robert
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	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	63730
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/13:00391769
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Cu3S2 core; dafh analysis; bonding quandary (en)
http://linked.open.../riv/klicoveSlovo	Cu3S2 core bonding quandary dafh analysis
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[79A78623A459]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
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...vavai/riv/projekt	Modern theoretical tools for the analysis of chemical bonding
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Ponec, Robert Ramos-Córdoba, E. Salvador, P.
http://linked.open...ain/vavai/riv/wos	000315979400013
issn	1089-5639
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp309295r

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