STRUCTURE AND VIBRATIONAL-SPECTRUM OF ISOPROPENYL RADICAL, H2C-C=CH2 - ABINITIO MO STUDY AND NORMAL COORDINATE ANALYSIS

The structure of isopropenyl radical has been calculated using ab initio MO theory. It was found that CC bond is longer and CC bond is shorter than those in propene. Vibrational frequencies of isopropenyl radical (CC stretching, HCH bending, CH2 out of plane wagging, and CCC bending) as determined by the normal coordinate calculation have the lower values than in propene IR spectrum. © 1990.