TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer
文献类型：期刊论文
| 作者 | Li, Guang-Yue; Zhao, Guang-Jiu; Liu, Yu-Hui; Han, Ke-Li; He, Guo-Zhong |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 31期号:8页码:1759-1765 |
| 关键词 | fluorescent Chemosensor Time-Dependent density functional theory hydrogen bond sensing mechanism Excited-State proton transfer |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | an excited-state proton transfer (espt) process, induced by both intermolecular and intramolecular hydrogen-bonding interactions, is proposed to account for the fluorescence sensing mechanism of a fluoride chemosensor, phenyl-1h-anthra(1,2-d)imidazole-6,11-dione. the time-dependent density functional theory (td-dft) method has been applied to investigate the different electronic states. the present theoretical study of this chemosensor, as well as its anion and fluoride complex, has been conducted with a view to monitoring its structural and photophysical properties. the proton of the chemosensor can shift to fluoride in the ground state but transfers from the proton donor (nh group) to a proton acceptor (neighboring carbonyl group) in the first singlet excited state. this may explain the observed red shifts in the fluorescence spectra in the relevant fluorescent sensing mechanism. (c) 2010 wiley periodicals, inc. j comput chem 31: 1759-1765, 2010 |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | intramolecular hydrogen-bond ; anion recognition ; metal-complex ; ab-initio ; density ; receptor ; selectivity ; energies ; exchange ; adenine |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000277483500022 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103255]  |
| 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 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Guang-Yue,Zhao, Guang-Jiu,Liu, Yu-Hui,et al. TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer[J]. journal of computational chemistry,2010,31(8):1759-1765. |
| APA | Li, Guang-Yue,Zhao, Guang-Jiu,Liu, Yu-Hui,Han, Ke-Li,&He, Guo-Zhong.(2010).TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer.journal of computational chemistry,31(8),1759-1765. |
| MLA | Li, Guang-Yue,et al."TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer".journal of computational chemistry 31.8(2010):1759-1765. |
入库方式： OAI收割
来源：大连化学物理研究所
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