Halogen-Chalcogen Interactions in [Mo3X7Y7]3- clusters (X = S, Se, Te; Y = Cl, Br, I) Full article
Journal |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
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Output data | Year: 2008, Volume: 849, Number: 1-3, Pages: 112-115 Pages count : 4 DOI: 10.1016/j.theochem.2007.10.007 | ||||
Tags | Bader analysis, Covalent bonds, DFT calculations, Electron density, Supramolecular interactions | ||||
Authors |
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Affiliations |
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Funding (1)
1 | The Ministry of Education and Science of the Russian Federation | 2007-3-1.3 (07-01-093) |
Abstract:
The nature of halogen–chalcogen bonds in [Mo3X7Y7]3 (X = S, Se, Te; Y = Cl, Br, I) clusters is studied using DFT quantum chemical calculations and the topological AIM theory. Comparison of the [Mo3X7Y7]3 and [Mo3X7Y]3+ electron densities at (3, 1) critical points and the calculated formation energies of the clusters shows that the bonds result from a joint effect of shared halogen–chalcogen interactions and electrostatic halogen–halogen repulsion and can be considered as an example of supramolecular interactions.
Cite:
Slepkov V.
, Kozlova S.
, Gabuda S.
, Fedorov V.
Halogen-Chalcogen Interactions in [Mo3X7Y7]3- clusters (X = S, Se, Te; Y = Cl, Br, I)
Computational and Theoretical Chemistry. 2008. V.849. N1-3. P.112-115. DOI: 10.1016/j.theochem.2007.10.007 WOS Scopus РИНЦ
Halogen-Chalcogen Interactions in [Mo3X7Y7]3- clusters (X = S, Se, Te; Y = Cl, Br, I)
Computational and Theoretical Chemistry. 2008. V.849. N1-3. P.112-115. DOI: 10.1016/j.theochem.2007.10.007 WOS Scopus РИНЦ
Dates:
Submitted: | Jun 30, 2007 |
Accepted: | Oct 9, 2007 |
Published online: | Oct 13, 2007 |
Published print: | Jan 30, 2008 |
Identifiers:
Web of science | WOS:000253291600015 |
Scopus | 2-s2.0-38049088127 |
Elibrary | 41741275 |
Chemical Abstracts | 2008:50701 |
Chemical Abstracts (print) | 151:42571 |
OpenAlex | W2094872424 |