Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP  

作　　者：Xin Zhang Jian-Hui Han You Li Chao-Fan Sun Xing Su Ying Shi Hang Yin 张馨;韩建慧;李尤;孙朝范;苏醒;石英;尹航(Institute of Atomic and Molecular Physics,Jinlin University,Changchun 130012,China)

机构地区：[1]Institute of Atomic and Molecular Physics,Jinlin University,Changchun 130012,China

出　　处：《Chinese Physics B》2020年第3期442-447,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11874180 and 11704146);the Program of Science and Technology Development Plan of Jilin Province,China(Grant Nos.20190201138TC and 20190103101JH)。

摘　　要：The influences of the substituent base position on the excited state intramolecular proton transfer fluorescence properties were explored in 2-(2'-hydroxyphenyl)imidazo[1,2-a]-pyridine(HPIP)and HPIP's derivatives(5'Br-HPIP and 6'BrHPIP).And the density functional theory(DFT)and time-dependent DFT(TD-DFT)methods were used to calculate the molecule structures.The calculated results showed that the influence of 5'Br-HPIP on the fluorescence intensity is stronger than that of 6'Br-HPIP.The fluorescence emission peak of 5'Br-HPIP occurred a blue shift compared with HPIP,and 6'BrHPIP exhibited an opposite red shift.The change of the fluorescence emission peak was attributed to the decrease of the energy gap from 6'Br-HPIP to 5'Br-HPIP.Our work on the substituent position influence could be helpful to design and develop new materials.The influences of the substituent base position on the excited state intramolecular proton transfer fluorescence properties were explored in 2-(2’-hydroxyphenyl)imidazo[1,2-a]-pyridine(HPIP) and HPIP’s derivatives(5’Br-HPIP and 6’BrHPIP). And the density functional theory(DFT) and time-dependent DFT(TD-DFT) methods were used to calculate the molecule structures. The calculated results showed that the influence of 5’Br-HPIP on the fluorescence intensity is stronger than that of 6’Br-HPIP. The fluorescence emission peak of 5’Br-HPIP occurred a blue shift compared with HPIP, and 6’BrHPIP exhibited an opposite red shift. The change of the fluorescence emission peak was attributed to the decrease of the energy gap from 6’Br-HPIP to 5’Br-HPIP. Our work on the substituent position influence could be helpful to design and develop new materials.

关 键 词：TIME-DEPENDENT density functional theory EXCITED state INTRAMOLECULAR PROTON transfer 

分 类 号：TQ422[化学工程]