A MOLECULAR MECHANICS STUDY OF ALKYL PEROXIDES

Studies have been carried out on alkyl peroxides with MM3 that have led to a parameter set that allows the calculation of geometries, energies, vibrational frequencies, and heats of formation for alkyl hydroperoxides (R-O-O-H) and dialkyl peroxides (R1-O-O-R2). The results obtained are in agreement with the available experimental and theoretical data. A similar, although less good, parameter set has been developed for MM2.