Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials

Nath, S. ; Sannigrahi, A. B. ; Chattaraj, P. K. (1994) Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials Journal of Molecular Structure (Theochem), 309 (1). pp. 65-77. 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(94)80063-4

Abstract

The dissociation reaction, H3N · HF → H3N + HF and the proton-transfer reaction (F-H · Cl)→ (F· H-Cl) have been studied at the HF//6-31G level in order to understand the progress of these reactions in terms of global and local reactivity parameters. Both the reactions are found to obey the maximum hardness principle. The potential energy curve for the proton transfer reaction passes through a transition state wherein the hardness is at a minimum. In this reaction bond index profiles of the bonds being broken and formed intersect at the point corresponding to the maximum in the potential energy curve. Condensed Fukui functions have been calculated at different stages of dissociation of H3N · HF. Variation of reactivity of a particular site towards electrophilic, nucleophilic or radical attack is properly reflected in these values.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:71253
Deposited On:24 Nov 2011 08:36
Last Modified:24 Nov 2011 08:36

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