Theoretical Unveiling Photoinduced Excited State Behaviors for BP(OH) 2 DCEt 2 Fluorophore: Effects of Solvent Polarity

In this work, the influence of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of BP(OH)2DCEt2 fluorophore has been systematically investigated in three solvents with distinct polarities (acetonitrile, chloroform, and cyclohexane) through DFT and TDDFT methodologies. We mainly focus on elucidating the related excited-state double proton transfer (ESDPT) mechanism in BP(OH)2DCEt2. We analyze geometric configurations, infrared (IR) vibrational spectra, and core–valence bifurcation (CVB) indexes to verify the enhancement of the dual hydrogen bonds in the excited state. Meanwhile, we detected the HOMO and LUMO orbitals to investigate the effects of charge redistribution on…

• NS
  Natural Science Foundation of Liaoning Province

  Award: 2024-BS-110
• DO
  Department of Education of Liaoning Province

  Award: LJ212410166034
• LR
  Liaoning Revitalization Talents Program

  Award: XLYC2203155