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A potential function for computer simulation studies of proton transfer in acetylacetone

✍ Scribed by Hinsen, Konrad; Roux, Beno�t

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
340 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

A potential energy model is developed to study the intramolecular proton transfer in the enol form of acetylacetone. It makes use of the empirical valence bond approach developed by Warshel to combine standard molecular mechanics potentials for the reactant and product states to reproduce the interconversion between these two states. Most parameters have been fitted to reproduce the key features of an ab initio potential surface obtained from 4-31G* Hartree᎐Fock calculations. The partial charges have been fitted to reproduce the electrostatic potential surface of 6-31G* Hartree᎐Fock wave functions, subject to total charge and symmetry constraints, using a fitting procedure based on generalized inverses. The resulting potential energy function reproduces the features most important for proton transfer simulations, while being several orders of magnitude faster in evaluation time than ab initio energy calculations. ᮊ 1997 by John Wiley & Sons, Inc.

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