Force-field parameters of nitrates, including stretching, bending, and torsional parameters are proposed on the basis of mol. mechanics calcns. (MM2) and experimental geometries of Me and Et nitrate. The parameters are used to calculate the geometry, heat of formation, and dipole moment of Me and Et nitrates and nitroglycerin. The results agree well with available experimental and ab initio computational results. The application of the force-field parameters to predict structures of iso-Pr, allyl, and benzyl nitrate is successfully carried out. The calculated mol. geometries also agree with those from MNDO calcns.

Key words: FORMATION HEAT, DIPOLE MOMENTS, NITROGLYCERINE, MOLECULAR MECHANICS, METHYL NITRATE, ETHYL NITRATE