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

0391769 - ÚCHP 2014 RIV US eng J - Journal Article
Ponec, Robert - Ramos-Córdoba, E. - Salvador, P.
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin.
Journal of Physical Chemistry A. Roč. 117, č. 9 (2013), s. 1975-1982. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Grant - others:SMCT(ES) MAT2008-04834; SMCT(ES) CTQ2011-23441/BQU; SFPU(ES) AP2008-01231
Institutional support: RVO:67985858
Keywords : Cu3S2 core * dafh analysis * bonding quandary
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013

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.
Permanent Link: http://hdl.handle.net/11104/0220741