The consistent force field. Part 6: an optimized set of potential energy functions for primary amines

Abstract

A consistent force field has been developed for primary amines, using a force field optimized for alkanes as a basis. The potential energy function parameters were optimized on experimental structural and spectroscopic data. In addition, atomic charges obtained from ab initio calculations were used along with experimental dipole moments to fit the electrostatic term. The optimized parameter set gives good reproduction of the data included. Moreover, hydrogen bonds between two amine molecules can be simulated and the force field is suitable for accurate calculation of interaction energies between molecules.