MM2 force field parameters for compounds containing the diazoketone function

Abstract

Force field parameters for use in MM2 modelling programs have been developed for the diazoketone function, from a combination of X-ray crystallographic data, IR spectroscopy, and ab initio and semi-empirical calculations. These parameters have been applied to study the accessible conformations and structure of two diazoketone containing molecules, for which X-ray crystallographic data is available. Comparison of X-ray data and calculated geometry was only possible after allowance was made for the effect of crystal packing forces.