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

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