Estimation of intramolecular hydrogen bond energy via Molecular Tailoring Approach

Deshmukh, Milind M. ; Gadre, Shridhar R. ; Bartolotti, Libero J. (2006) Estimation of intramolecular hydrogen bond energy via Molecular Tailoring Approach The Journal of Physical Chemistry A, 110 (45). pp. 12519-12523. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp065836o

Related URL: http://dx.doi.org/10.1021/jp065836o

Abstract

A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, the O-H···O bond energy is directly estimated by addition/subtraction of the single point individual fragment energies. This method is tested on polyhydroxy molecules at MP2 and B3LYP levels of theory. It is seen to be able to distinguish between weak (~1 kcal mol-1) and moderately strong (~5 kcal mol-1) hydrogen bonds in polyhydroxy molecules.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:86950
Deposited On:14 Mar 2012 08:01
Last Modified:14 Mar 2012 08:01

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