An ab initio study of (C---H...X)+ hydrogen bonds including biological systems

Sreerama, N. ; Vishveshwara, Saraswathi (1985) An ab initio study of (C---H...X)+ hydrogen bonds including biological systems Journal of Molecular Structure (Theochem), 133 . pp. 139-146. ISSN 0166-1280

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0166-1280(85)85012-0

Abstract

Ionic hydrogen bonds are stronger than neutral hydrogen bonds. Ionic hydrogen bonds, with carbon as the donor, are investigated here at the ab initio level. The hydrogen bond energy for systems with sp3 carbon as donor is 9-15 kcal mol−1 and the CX distance is ~2.75 Å, whereas the hydrogen bonds involving sp2 and sp carbons are much stronger and shorter. Biological systems, such as protonated histidine and acetylcholine have been studied. The C-H· · · O hydrogen bond interaction in zwitterionic glycine was found to be substantial. In addition electrostatic potential studies on the donor systems were done to allow qualitative comparison of the hydrogen bond energies.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:57099
Deposited On:26 Aug 2011 02:38
Last Modified:26 Aug 2011 02:38

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