Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism  

作　　者：Hong-Bin Zhan Heng-Wei Zhang Jun-Jie Jiang Yi Wang Xu Fei Jing Tian 战鸿彬;张恒炜;江俊杰;王一;费旭;田晶(School of Biological Engineering,Dalian Polytechnic University,Dalian 116034,China;Laboratory Analyst of Network Information Center,Dalian Polytechnic University,Dalian 116034,China)

机构地区：[1]School of Biological Engineering,Dalian Polytechnic University,Dalian 116034,China [2]Laboratory Analyst of Network Information Center,Dalian Polytechnic University,Dalian 116034,China

出　　处：《Chinese Physics B》2022年第3期581-588,共8页中国物理B（英文版）

基　　金：Project supported by the Open Project of State Key Laboratory of Molecular Reaction Dynamics in Dalian Institute of Chemical Physics (DICP), Chinese Academy of Sciences。

摘　　要：The fluorescence mechanism of HBT-HBZ is investigated in this work. A fluorescent probe is used to detect HClO content in living cells and tap water, and its structure after oxidation by HCl O(HBT-ClO) is discussed based on the density functional theory(DFT) and time-dependent density functional theory(TDDFT). At the same time, the influence of the probe conformation and the proton transfer site within the excited state molecule on the fluorescence mechanism are revealed. Combined with infrared vibrational spectra and atoms-in-molecules theory, the strength of intramolecular hydrogen bonds in HBT-HBZ and HBT-ClO and their isomers are demonstrated qualitatively. The relationship between the strength of intramolecular hydrogen bonds and dipole moments is discussed. The potential energy curves demonstrate the feasibility of intramolecular proton transfer. The weak fluorescence phenomenon of HBT-HBZ in solution is quantitatively explained by analyzing the frontier molecular orbital and hole electron caused by charge separation. Moreover, when strong cyan fluorescence occurs in solution, the corresponding molecular structure should be HBT-ClO(T). The influence of the intramolecular hydrogen bond formation site on the molecule as a whole is also investigated by electrostatic potential analysis.

关 键 词：BENZOTHIAZOLE excited state intramolecular proton transfer fluorescence mechanism density functional theory 

分 类 号：O657.3[理学—分析化学] O641.3[理学—化学]