CH⋯π and π⋯π interaction in benzene–acetylene clusters

Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/2998

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DC Field	Value	Language
dc.contributor.author	Sathyamurthy, N.	-
dc.date.accessioned	2020-12-11T05:07:38Z	-
dc.date.available	2020-12-11T05:07:38Z	-
dc.date.issued	2013	-
dc.identifier.citation	Chemical Physics Letters, 557, pp.59-65.	en_US
dc.identifier.other	https://doi.org/10.1016/j.cplett.2012.12.027	-
dc.identifier.uri	https://www.sciencedirect.com/science/article/pii/S0009261412014479	-
dc.identifier.uri	http://hdl.handle.net/123456789/2998	-
dc.description	Only IISERM authors are available in the record.	-
dc.description.abstract	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 (C6v symmetry) was found to be the most stable (−2.72 kcal/mol) and the π⋯π 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.	en_US
dc.language.iso	en	en_US
dc.publisher	Elsevier	en_US
dc.subject	Configurations	en_US
dc.subject	Calculations	en_US
dc.subject	Benzene–acetylene clusters	en_US
dc.title	CH⋯π and π⋯π interaction in benzene–acetylene clusters	en_US
dc.type	Article	en_US
Appears in Collections:	Research Articles

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