Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF

• DOI: 10.1002/poc.4516
• Publication Date: 2023-05-02T02:59:47Z
• Authors: Guikun Lin; Wenbin Xie; Yao Xiao; Shiyi Peng; Yao‐Dong Song; Qian‐Ting Wang
• Keywords: Polarity (international relations)

Abstract In this work, we systematically investigate the effects of solvent on mechanism excited‐state proton transfer and photophysical properties 3NTF using density functional time‐dependent functional. The geometry (normal structure isomer structure) was optimized. Based optimized geometry, parameters related to hydrogen bond indicate that is strengthened in S 1 state. Further, reduced gradient functions provide a more intuitive proof excited strengthening mechanism. analysis frontier molecular orbitals shows charge 0 states has changed significantly, which driving force for infrared vibrational spectra show strength decreases with increase polarity. absorption fluorescence molecules are very sensitive Through potential energy curves, it concluded decrease polarity will promote occurrence state process.