Original scientific paper

On the Correspondence between Molecular Orbital Energies and Empirical Force Field Potential Terms

Tsuneo Hirano ; Department of Synthetic Chemistry, Faculty of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Eiji Osawa ; Department of Chemistry, Faculty of Science, Hokkaido University, Kita-ku, Sapporo 060, Japan

Abstract

In order to avoid the difficulty associated with the parameterization
of molecular mechanics (MM) potential functions for mole-·
cules containing hetero-atoms, a possibility of switching the standard
from experimental to theoretical is suggested. Advantages and
disadvantages of the ab initio MO-based, transferable force field.
are discussed. As the first step toward this goal, the correspondence
between the MM potential energy terms and quantities resulting
from molecular orbital (MO) calculations has been investigated with
the emphasis on extracting the general trend. Stretch, angle bending
and electrostatic interaction energy terms can be computed without
serious difficulties by MO methods. It is suggested that nonbonded
interactions by the through-bond mechanism, especially of the
1,4-type, have been overlooked in the existing MM schemes. Prospects
of improving the performance of MM by incorporating
these and other features are discussed.

Keywords

Hrčak ID:

194048

URI

https://hrcak.srce.hr/194048

Publication date:

21.5.1985.

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