Regulation of Excited-State Intramolecular Proton Transfer Process and Photophysical Properties for Benzoxazole Isothiocyanate Fluorescent Dyes by Changing Atomic Electronegativity  

通过改变原子电负性调控异硫氰酸苯并恶唑荧光染料的激发态分子内质子转移过程和光物理性质

作　　者：Hongling Zhang Qingtong Liu Yiying Wang Zhe Tang Panwang Zhou 张洪苓;刘青桐;王艺颖;唐喆;周潘旺(山东大学前沿交叉科学青岛研究院分子科学与工程研究院,青岛266237;中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023)

机构地区：[1]Institute of Molecular Sciences and Engineering,Institute of Frontier and Interdisciplinary Science,Shandong University,Qingdao 266237,China [2]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China

出　　处：《Chinese Journal of Chemical Physics》2022年第2期331-337,I0011-I0025,I0003,共23页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21773238);the Fundamental Research Funds of Shandong University(2019GN025)。

摘　　要：Excited-state intramolecular proton transfer(ESIPT)is favored by researchers because of its unique optical properties.However,there are relatively few systematic studies on the effects of changing the electronegativity of atoms on the ESIPT process and photophysical properties.Therefore,we selected a series of benzoxazole isothiocyanate fluorescent dyes(2-HOB,2-HSB,and 2-HSe B)by theoretical methods,and systematically studied the ESIPT process and photophysical properties by changing the electronegativity of chalcogen atoms.The calculated bond angle,bond length,energy gap,and infrared spectrum analysis show that the order of the strength of intramolecular hydrogen bonding of the three molecules is 2-HOB<2-HSB<2-HSe B.Correspondingly,the magnitude of the energy barrier of the potential energy curve is 2-HOB>2-HSB>2-HSe B.In addition,the calculated electronic spectrum shows that as the atomic electronegativity decreases,the emission spectrum has a redshift.Therefore,this work will offer certain theoretical guidance for the synthesis and application of new dyes based on ESIPT properties.

关 键 词：Excited-state intramolecular proton transfer Photophysical properties Energy barrier ELECTRONEGATIVITY 

分 类 号：TQ617.3[化学工程—精细化工]