Počet záznamů: 1
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
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SYSNO ASEP 0391769 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin Tvůrce(i) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Ramos-Córdoba, E. (ES)
Salvador, P. (ES)Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 117, č. 9 (2013), s. 1975-1982Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Cu3S2 core ; dafh analysis ; bonding quandary Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/09/0118 GA ČR - Grantová agentura ČR Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000315979400013 DOI 10.1021/jp309295r Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2014
Počet záznamů: 1