Theoretical explorations about solvent polarity associated excited state proton transfer behaviour for 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol fluorophore

As is known, novel organic molecules with amazing characteristics of excited-state intramolecular proton transfer (ESIPT) have become a hot and fascinating topic. Herein, our main attention is to investigate the dynamic behaviour of 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol (BYTP), an intriguing derivative derived from 2-(2-hydroxyphenyl)benzoxazole (HBO). Dependent on examining four different aprotic solvents with varying levels of polarity, we can confirm without a doubt that solvent polarity has a big impact on the way hydrogen bonding interactions, redistribution as well as reorganisation of charge, and associated ESIPT phenomena occur when light is involved. After carefully comparing and accurately measuring reaction barriers in different solvent environments, our groundbreaking findings strongly suggest that highly polar solvents are good at helping the ESIPT reaction for BYTP fluorophore happen. We really hope that this study can give us some insight into how BYTP behaves when it's excited and influenced by solvent polarity, while also opens up possibilities for future research and applications involving other new HBO derivatives.