AM1 study of the twisted intramolecular charge transfer phenomenon in p-(N,N-dimethylamino)benzonitrile

Abstract

The twisted intramolecular charge transfer phenomenon in p-(N,N-dimethylamino)benzonitrile has been studied using Austin model 1 (AM1) semi-empirical calculations. A detailed picture of the twisting process is obtained by calculation of the ground and excited state profiles as a function of twist angles. The effect of solvent on the energetics is obtained using Onsager's formulations and the results are compared with experimental and earlier theoretically calculated data. © 1995.