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Hydrogen bonding with a hydrogen bond: The methane-water complex and the penta-coordinate carbon

Raghavendra, B and Arunan, E (2008) Hydrogen bonding with a hydrogen bond: The methane-water complex and the penta-coordinate carbon. In: Chemical Physics Letters, 467 (1-3). pp. 37-40.

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Abstract

Ab initio and atoms in molecules (AIM) theoretical studies have been used to show that in a 1: 1 complex formed between CH4 and H2O, CH4 acting as a hydrogen bond acceptor leads to the global minimum structure. There is a bond path connecting C to the H of H2O revealing a penta-coordinate carbon that could be the precursor to the CH5+. It appears to be a general feature in CH4 center dot center dot center dot HX complexes (X = F, Cl, and SH). It is in agreement with the experimental structure for analogous complexes and also the C2H6 center dot center dot center dot HF/HCN complexes, suggesting that it is also a general feature for hydrocarbon-HX interaction.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 12 Aug 2009 10:09
Last Modified: 19 Sep 2010 04:58
URI: http://eprints.iisc.ernet.in/id/eprint/17853

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