Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP

被引：13

作者：

Lu, Meiheng ^{[1
,2
,3
]}

Zhang, Xuexiang ^{[1
,3
]}

Zhou, Panwang ^{[4
]}

Tang, Zhe ^{[4
]}

Qiao, Yan ^{[6
]}

Yang, Yanqiang ^{[5
]}

Liu, Jianyong ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[2] Shenyang Univ Chem Technol, Coll Appl Chem, Shenyang 110142, Liaoning, Peoples R China

[3] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

[4] Shandong Univ, Inst Mol Sci & Engn, Qingdao 266235, Shandong, Peoples R China

[5] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Chengdu 610200, Sichuan, Peoples R China

[6] Zhengzhou Univ, Dept Pathophysiol, Basic Med Coll, Zhengzhou 450001, Henan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 725卷

基金：

中国国家自然科学基金;

关键词：

Sensing mechanism; Fluorescent sensor; PET; DFT; Nitroaromatics; INTRAMOLECULAR CHARGE-TRANSFER; EXCITED-STATE; PROTON-TRANSFER; FLUORESCENCE MECHANISM; SELECTIVE DETECTION; TD-DFT; EXPLOSIVES; CONTINUUM; SENSORS; PROBES;

D O I：

10.1016/j.cplett.2019.03.041

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is of high importance to develop high-efficient chemosensors for explosive nitroaromatics and explore their sensing mechanisms. In this work, the sensing mechanisms of a series of arylene-vinylene terpyridine conjugated fluorescent probes (P1-P4) for TNP have been investigated in depth. The optical discrepancy of P4 is attributed to the different electron excitation distribution caused by the strong intramolecular twist. The rational combination complex has been proposed and further confirmed with Gibbs free energy profile and H-1 NMR analysis. Frontier molecular orbitals (FMOs) analysis demonstrates that photo-induced electron transfer (PET) is the fluorescence quenching mechanism for the TNP detection.

引用

页码：45 / 51

页数：7

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