Theoretical Studies of Some Nonbenzenoid Hydrocarbons. V. Benzazulenes and Benzofluoranthenes

Abstract

Abstract The molecules benzazulenes and benzofluoranthenes have been studied by the semi-empirical method for π-molecular systems, similar to that of Pariser-Parr and Pople. Ground state properties and π*←π spectra have been predicted and compared with experiment. Agreement between the theoretical values and observed ones is good; that between the experimental value of half-wave reduction potential and values calculated by SCF(d) method is very good.