Small imines and oximes as model compounds in the optimization of a consistent force field potential energy function

Parameters have been optimized for a potential energy function to be used in molecular mechanics calculations of small imines as a preliminary step to calculations on larger systems. A consistent force field (CFF) program was used, and a new damping algorithm due to Sundius was introduced in the optimization procedure. Optimization of parameters has been done on structural and vibrational data of five small imines and one oxime. The quality of the derived potential energy function is examined by calculations on larger oximes.