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Semiempirical study of compounds with O-HO intramolecular hydrogen bond

✍ Scribed by Miguel A. Ríos; JesúS Rodríguez

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
574 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Application of MNDO, AM1, PM3, MNDO/H, and MNDO/M methods to a set of compounds with intramolecular hydrogen bonds suggested that none of these methods accurately modeled the characteristics of the hydrogen bonds. Since the MNDO/H and MNDO/M methods work well for intermolecular hydrogen bonds, we followed their example and modified MNDO for intramolecular hydrogen bonds by altering the empirical core–core repulsion energy function for all pairs of atoms involved in intramolecular O‐HO bonds. The resulting modified method models the behavior of these bonds quite well, especially as regards their geometry and the barrier to proton transfer. © 1992 by John Wiley & Sons, Inc.

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