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The X-C center dot center dot center dot pi (X = F, Cl, Br, CN) Carbon Bond

Mani, Devendra and Arunan, Elangannan (2014) The X-C center dot center dot center dot pi (X = F, Cl, Br, CN) Carbon Bond. In: JOURNAL OF PHYSICAL CHEMISTRY A, 118 (43). pp. 10081-10089.

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Official URL: http://dx.doi.org/ 10.1021/jp507849g


High-level ab initio calculations have been used to study the interactions between the CH3 group of CH3X (X = F, Cl, Br, CN) molecules and pi-electrons. These interactions are important because of the abundance of both the CH3 groups and pi-electrons in biological systems. Complexes between C2H4/C2H2 and CH3X molecules have been used as model systems. Various theoretical methods such as atoms in molecules theory, reduced density gradient analysis, and natural bond orbital analysis have been used to discern these interactions. These analyses show that the interaction of the p-electrons with the CH3X molecules leads to the formation of X-C...p carbon bonds. Similar complexes with other tetrel molecules, SiH3X and GeH3X, have also been considered.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 14 Dec 2014 10:28
Last Modified: 14 Dec 2014 10:28
URI: http://eprints.iisc.ac.in/id/eprint/50435

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