Title of article
Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
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 ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
7
From page
179
To page
185
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.
Journal title
Chemical Physics Letters
Serial Year
2014
Journal title
Chemical Physics Letters
Record number
1937104
Link To Document