NORMAL COORDINATE CALCULATIONS OF BENZENOID HYDROCARBONS - CLASSIFICATION AND CHARACTERIZATION OF AROMATIC PLANAR VIBRATIONS IN POLYACENES

Classification methods for aromatic planar vibrations are presented. These methods involve the potential energy distribution analysis and a ring motion analysis, which makes it possible to classify collective motions of CC bonds in these systems into certain typical patterns. The planar vibrations of benzene and polyacenes up to pentacene are classified in this way, and the characteristic vibrations of these molecules are so described and analyzed. Normal coordinate calculations of naphthacene and pentacene have been carried out to illustrate the classification, and results were found to be very satisfactory. © 1979.