Modulating the ESIPT dynamics of 3HF derivatives via substitution and solvent effect: A theoretical study

•The ESIPT dynamics could be controlled via both the solvent effect and the substituents.•The stronger the electron donating ability, the longer the excited-state hydrogen bond distance.•The more twisted intramolecular charge transfer, the higher energy barrier for ESIPT.•The emission energies are sensitive to the excited-state intramolecular charge transfer degree.•The ESIPT energy barrier of 3HF derivatives in solvent increases when the solvent becomes more polar.