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

doi:10.1088/1674-1056/ab6d50

中国物理B ›› 2020, Vol. 29 ›› Issue (3): 38201-038201.doi: 10.1088/1674-1056/ab6d50

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

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

Xin Zhang(张馨), Jian-Hui Han(韩建慧), You Li(李尤), Chao-Fan Sun(孙朝范), Xing Su(苏醒), Ying Shi(石英), Hang Yin(尹航)

Institute of Atomic and Molecular Physics, Jinlin University, Changchun 130012, China

收稿日期:2019-12-10 修回日期:2020-01-13 出版日期:2020-03-05 发布日期:2020-03-05
通讯作者: Ying Shi, Hang Yin E-mail:shi_ying@jlu.edu.cn;yinhang@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874180 and 11704146) and the Program of Science and Technology Development Plan of Jilin Province, China (Grant Nos. 20190201138TC and 20190103101JH).

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

Xin Zhang(张馨), Jian-Hui Han(韩建慧), You Li(李尤), Chao-Fan Sun(孙朝范), Xing Su(苏醒), Ying Shi(石英), Hang Yin(尹航)

Institute of Atomic and Molecular Physics, Jinlin University, Changchun 130012, China

Received:2019-12-10 Revised:2020-01-13 Online:2020-03-05 Published:2020-03-05
Contact: Ying Shi, Hang Yin E-mail:shi_ying@jlu.edu.cn;yinhang@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874180 and 11704146) and the Program of Science and Technology Development Plan of Jilin Province, China (Grant Nos. 20190201138TC and 20190103101JH).

摘要/Abstract

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'Br-HPIP). 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'Br-HPIP 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

Abstract: 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'Br-HPIP). 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'Br-HPIP 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.

Key words: time-dependent density functional theory, excited state intramolecular proton transfer

中图分类号: (Charge (electron, proton) transfer in biological systems)

82.39.Jn

31.15.ee (Time-dependent density functional theory) 87.15.ht (Ultrafast dynamics; charge transfer)

张馨, 韩建慧, 李尤, 孙朝范, 苏醒, 石英, 尹航. Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP[J]. 中国物理B, 2020, 29(3): 38201-038201.

Xin Zhang(张馨), Jian-Hui Han(韩建慧), You Li(李尤), Chao-Fan Sun(孙朝范), Xing Su(苏醒), Ying Shi(石英), Hang Yin(尹航). Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP[J]. Chin. Phys. B, 2020, 29(3): 38201-038201.

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

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

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