Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00391769" target="_blank" >RIV/67985858:_____/13:00391769 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp309295r" target="_blank" >http://dx.doi.org/10.1021/jp309295r</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp309295r" target="_blank" >10.1021/jp309295r</a>
Alternative languages
Result language
angličtina
Original language name
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
Original language 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 theCu3S2 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
117
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
1975-1982
UT code for WoS article
000315979400013
EID of the result in the Scopus database
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