Sensing mechanism for a fluorescent off-on chemosensor for cyanide anion
文献类型：期刊论文
| 作者 | Li, Yang1,3; Chen, Junsheng1; Chu, Tian-Shu1,2 |
| 刊名 | Journal of luminescence
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 179页码:203-210 |
| 关键词 | Sensing mechanism Density functional calculations Intramolecular charge transfer |
| ISSN号 | 0022-2313 |
| DOI | 10.1016/j.jlumin.2016.07.024 |
| 通讯作者 | Chu, tian-shu(tschu@dicp.ac.cn) |
| 英文摘要 | In this article, the sensing mechanism of cyanide anion chemosensor 2((2-phenyl-2h-1,2,3-triazol-4-yl) methylene)malononitrile (m1) has been investigated through the density functional theory (dft) and time-dependent density functional theory (tddft) methods. the theoretical results demonstrate that the reaction barrier of 13.02 kcal/mol means a favorable response speed of the chemosensor m1 for cyanide anion. cyanide anion attacks c=c double bond and hinders the ict process from the malononitrile moiety to the fluorophore phenyl ring. the high viscosity of dmso restrains the twisting of the group, inhibits the formation of the ict state in the first excited state. due to weak ict character, the nucleophilic addition product shows the dramatic "off-on" fluorescence enhancement. meanwhile, intramolecular charge transfer (ict) mechanism accounts for how different solvents influence the fluorescence spectra. that is, more obvious ict character of product in etoh causes fluorescence quenching. the "reaction-based" recognition mode and large bond energy between m1 and cyanide anion minimize the interference by other anions, such as f-, aco-. thus, the chemosensor m1 has a high selectivity for cyanide. (c) 2016 elsevier b.v. all rights reserved. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; ULTRAFAST TWISTING DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; STATE PROTON-TRANSFER ; SET MODEL CHEMISTRY ; GAUSSIAN-BASIS SETS ; EXCITED-STATE ; LIVING CELLS ; TOTAL ENERGIES |
| WOS研究方向 | Optics |
| WOS类目 | Optics |
| 语种 | 英语 |
| WOS记录号 | WOS:000384384800029 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2375853 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Chu, Tian-Shu |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Yang,Chen, Junsheng,Chu, Tian-Shu. Sensing mechanism for a fluorescent off-on chemosensor for cyanide anion[J]. Journal of luminescence,2016,179:203-210. |
| APA | Li, Yang,Chen, Junsheng,&Chu, Tian-Shu.(2016).Sensing mechanism for a fluorescent off-on chemosensor for cyanide anion.Journal of luminescence,179,203-210. |
| MLA | Li, Yang,et al."Sensing mechanism for a fluorescent off-on chemosensor for cyanide anion".Journal of luminescence 179(2016):203-210. |
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来源：中国科学院大学
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