荧光团
光激发
分子内力
激发态
化学
光化学
溶剂变色
溶剂
荧光
立体化学
原子物理学
有机化学
量子力学
物理
作者
Jinfeng Zhao,Haohua Zhang,Liming Fan,Fangyu Li,Peng Song
标识
DOI:10.1016/j.saa.2023.122831
摘要
Inspired by the regulatory luminescence properties of HBT derivatives, in this work, we mainly conduct a detailed theoretical exploration on the photoinduced excitation behavior of a novel di-proton-transfer type HBT derivative 1-bis(benzothiazolyl)naphthalene-diol (1-BBTND). The intramolecular double hydrogen bonding interaction and the excited state intramolecular double proton transfer (ESDPT) behavior of 1-BBTND fluorophore are investigated in combination with different polar solvent environments. From the structural changes and charge recombination induced by photoexcitation, we can conclude that strong polar solvent environment promotes the excited state dynamical reaction for 1-BBTND compound. By constructing potential energy surfaces (PESs) in S0 and S1 states, we clarify that 1-BBTND fluorophore should undergo a stepwise ESDPT reaction after photoexcitation. Combined with the size of potential energy barriers along with reaction paths in different solvents, we finally propose a new solvent-polarity-dependent stepwise ESDPT for 1-BBTND fluorophore.
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