Electronic Structures and Conformations of N-Benzylideneanilines. I. Electronic Absorption Spectral Study Combined with CNDO/S CI Calculations

Abstract The electronic structures and molecular conformations of N-benzylideneaniline and its several derivatives bearing 2-methyl, 2,6-dimethyl, and/or 4-nitro groups on the anilino benzene ring (ring A) have been investigated by electronic absorption spectroscopy combined with CNDO/S CI calculations. The lower energy bands are assigned and the molecular conformations are estimated. The results show that the 4-nitro derivatives as well as the 2,6-dimethyl derivatives take considerably twisted conformations.