Author/Authors :
Wang، نويسنده , , Dandan and Lü، نويسنده , , Rui-Li Yuan، نويسنده , , Minghu and Chen، نويسنده , , Junsheng and Feng، نويسنده , , Liqiang and Fu، نويسنده , , Aiping and Tian، نويسنده , , Fenghui and Varandas، نويسنده , , Antَnio J.C. and Chu، نويسنده , , Tianshu، نويسنده ,
Abstract :
We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the OH bond and the twisted angle. It is predicted that TICT in S1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S1 state. The coupling of ESPT and TICT is energetically preferable.
