Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/27841
Title: Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
Authors: Wang, Dandan 
Lü, Rui 
Yuan, Minghu 
Chen, Junsheng 
Feng, Liqiang 
Fu, Aiping 
Tian, Fenghui 
Varandas, António J. C. 
Chu, Tianshu 
Issue Date: 28-Aug-2014
Publisher: Elsevier
Citation: WANG, Dandan [et. al] - Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study. "Chemical Physics Letters". ISSN 0009-2614. Vol. 610-611 (2014) p. 179–185
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 Osingle bondH 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.
URI: http://hdl.handle.net/10316/27841
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2014.07.012
Rights: openAccess
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais

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