New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT
文献类型：期刊论文
| 作者 | Liu, Jianyong1; Yang, Yandiang2; Lu, Meiheng1,3,4; Han, Keli1; Zhou, Panwang1; Li, Zhongwei1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-08-07 |
| 卷号 | 20期号:29页码:19539-19545 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp01749b |
| 通讯作者 | Han, Keli(klhan@dicp.ac.cn) |
| 英文摘要 | As security needs have increased, mechanism investigation has become of high importance in the development of new sensitive and selective chemosensors for chemical explosives. This study details a theoretical investigation of the sensing mechanism of a new phosphonate pyrene chemosensor for trinitrotoluene (TNT), suggesting a different interaction mode between the probe and TNT from the one previously reported. The invalidity of the mechanism of binding TNT through intermolecular hydrogen bonds was proved using the Gibbs free energy profile and H-1 NMR analysis. Frontier molecular orbitals (FMOs) analysis was used to show that photo-induced electron transfer (PET) is the underlying mechanism behind the luminescence quenching of the probe upon exposure to TNT, the rationality of which was further confirmed by the recording of a high charge transfer rate. We also found the existence of an energy level crossing between the local excited (LE) state and charge transfer (CT) state of a complex of the probe and TNT, which was confirmed using energy profile calculations along the linearly interpolated internal coordinate (LIIC) pathway. |
| WOS关键词 | STATE PROTON-TRANSFER ; ELECTRON-TRANSFER ; ANISOTROPIC DIELECTRICS ; ORGANIC ELECTRONICS ; SELECTIVE DETECTION ; CHARGE-TRANSFER ; CYANIDE ANION ; AQUEOUS-MEDIA ; TD-DFT ; EXPLOSIVES |
| 资助项目 | Science Challenging Program[JCKY2016212A501] ; National Natural Science Foundation of China[21533010] ; National Natural Science Foundation of China[21773238] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000448132600029 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166936]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Han, Keli |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Chengdu 610200, Sichuan, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Shenyang Univ Chem Technol, Coll Appl Chem, Shenyang 110142, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Jianyong,Yang, Yandiang,Lu, Meiheng,et al. New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(29):19539-19545. |
| APA | Liu, Jianyong,Yang, Yandiang,Lu, Meiheng,Han, Keli,Zhou, Panwang,&Li, Zhongwei.(2018).New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(29),19539-19545. |
| MLA | Liu, Jianyong,et al."New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.29(2018):19539-19545. |
入库方式： OAI收割
来源：大连化学物理研究所
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