Evaluation of intramolecular charge transfer state of 4-N, N-dimethylamino cinnamaldehyde using time-dependent density functional theory

Abstract

Intramolecular charge transfer of 4-N,N-dimethylamino cinnamaldehyde (DMACA) in vacuum and in five different aprotic solvents has been studied by using time-dependent density functional theory (TDDFT). Polarizable continuum model (PCM) was employed to consider solvent–solute interactions. The potential energy curves were constructed at different torsional angle of N,N-dimethylamino moiety with respect to the adjacent phenyl ring. A large bathochromic shift in our calculated emission and absorption energies for polar solvents is a clear reminiscent of charge transfer nature of the excited state. Finally, the reported results are in agreement with experimental findings.