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