Abstract
The time-dependent density functional theory (TDDFT) method has been performed to investigate the photochemical properties of the hydrogen-bonded complexes of thiazolidinedione derivatives with dimethylformamide (DMF), water and methanol solvents. A cooperative mechanism of the excited-state intermolecular hydrogen bond strengthening and weakening upon photoexcitation has been proposed for the TZD-A-2DMF trimer. Moreover, we have also first demonstrated that the excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) are coupled together in TZD-A-DMF dimer and significantly facilitated by the excited-state intermolecular hydrogen bonding. When TZD-C is dissolved in protic solvents, e.g. water and methanol, the hydrogen bond is further assessed for its specific role in understanding the photochemistry properties of TZD-C. AMS subject classifications: 65D18, 74E40, 78M50
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