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CH center dot center dot center dot pi and pi center dot center dot center dot pi interaction in benzene-acetylene clusters
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 557, 59-65 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio calculations at the MP2/aug-cc-pVXZ (where, X = D, T and Q) and CCSD(T)/aug-cc-pVDZ levels of theory and certain density functional theoretic calculations were carried out for different configurations of benzene-acetylene clusters. The interaction energy was estimated at the CCSD(T)/CBS limit. For the 1:1 complex, the T-shaped geometry (C-6v symmetry) was found to be the most stable (-2.72 kcal/mol) and the pi center dot center dot center dot pi stacked structure was the least stable (-0.58 kcal/mol). For the 1:2 complex, the ring-shaped (-5.87 kcal/mol) and the double T-shaped (-5.23 kcal/mol) geometries were found to be the most stable and the second most stable, respectively.

Place, publisher, year, edition, pages
Elsevier, 2013. Vol. 557, 59-65 p.
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:umu:diva-67039DOI: 10.1016/j.cplett.2012.12.027ISI: 000314624300011OAI: diva2:611351
Available from: 2013-03-15 Created: 2013-03-12 Last updated: 2013-03-15Bibliographically approved

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Mishra, Brijesh Kumar
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