Solvent Effects on the ESIPT Mechanism of 3-(Benzodthiazol-2-yl)Triphenylen-2-ol: A DFT Investigation

Key Points

• This research aims to explore how different solvents affect the ESIPT mechanism of HTpT using computational methods.
• Utilized density functional theory (DFT) for calculations.
• Applied time-dependent density functional theory (TD-DFT) for excited-state analysis.
• Analyzed solvent effects on the ESIPT mechanism.
• Identified variations in ESIPT efficiency across different solvents.
• Demonstrated that solvent polarity influences excited-state behavior of HTpT.