Electron transfer compatible molecular design of benzothiophene-acetophenone bichromophores: a theoretical approach.

Computational work has been done for a bichromophore (4MBA) comprising a donor 4-methoxy-benzo[b]thiophene (4MBT) and an acceptor molecule p-chloro-acetophenone (pclA) linked together by a HC=CH bond which shows large hyperpolarizability. The charge transfer in this bichromophoric system is computed by semiemperical theoretical calculation. Ground state and excited state dipole moment difference of the bichromophore 4MBA indicates a large electron transfer probability.