Tactfully unveiling the effect of solvent polarity on the ESIPT mechanism and photophysical property of the 3-hydroxylflavone derivative.

In this contribution, the solvent effects on the excited-state intramolecular proton transfer (ESIPT) and photophysical properties of 2-(4-(diphenylamine)phenyl)-3-hydroxy-4H-chromen-4-one (3HF-OH, Dyes Pigm. 2021, 184, 108865) in the dimethylsulfoxide (DMSO), acetonitrile (ACN), dichloromethane (DCM) and cyclohexane (CYH) phases have been comprehensively explored by using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The obtained bond lengths, bond angles and infrared (IR) vibration analysis related to the intramolecular hydrogen bond (IHB) reveal that the IHB intensity of 3HF-OH is weakened as the solvent polarity increased.