Preferred molecular conformations of benzoyl(diazo)phenylmethane and 1-benzoyl-1-diazoethane by semiempirical molecular orbital calculations

Abstract

Semiempirical CNDO/2 calculations have been carried out for benzoyl(diazo)phenylmethane and 1-benzoyl-1diazoethane. From the energy values obtained it is concluded that two rotamers, in slow interconversion, exist for benzoyl(diazo)phenylmethane and that similar rotamers, but in rapid interconversion, exist for the 1-benzoyl-1diazoethane. The predicted effects of these interconversions on the electric dipole moments and i.r. spectra are in good agreement with the experimental data.