TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor
文献类型：期刊论文
| 作者 | Li, Guang-Yue1; Liu, Dong1,2; Wang, Jie-Ping1; Zhou, Can-Hua2 |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2019-03-15 |
| 卷号 | 211页码:44-51 |
| 关键词 | Sensor Fluorescence Excited state TICT ESPT |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2018.11.043 |
| 通讯作者 | Li, Guang-Yue(gyli@ncst.edu.cn) ; Zhou, Can-Hua(chzhou@dicp.ac.cn) |
| 英文摘要 | The aluminum and fluoride dual-sensing mechanism of a previously reported sensor with a Schiff-base moiety (Spectrochim. Acta A, 2017, 183, 267-274) has been investigated by density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The present calculations reproduce the photoproperties of the sensor as well as its aluminum and fluoride complexes, which illustrates that DFT and TDDFT constitute a reliable tool for uncovering detailed fluorescence-based sensing mechanisms in diverse electronic states. Theoretical results indicate that there are two O-H center dot center dot center dot N hydrogen bonds in the sensor and two O-H center dot center dot center dot N hydrogen bonds in its F- complex. Different degrees of coplanarity caused by these hydrogen bonds are responsible for their distinct absorption wavelengths. However, excited-state geometry optimization and a scan of the potential-energy surface show that there is twisted intramolecular charge transfer about the C=N bond in the sensor molecule and an excited-state proton-transfer process from the fluoride anion to the neighboring N atom in the fluoride-sensor complex, whereby the fluorescence is quenched. A cheiadon-enhanced fluorescence effect associated with the aluminum-sensor complex shows a different excited-state process. The local excitation and emission occur exclusively within the planar fluorophore, and negligible structural change upon excitation of the aluminum sensor complex leads to its strong fluorescence. Therefore, it is theoretically explained why the sensor may be successfully used to analyze the fluoride anion by absorption spectroscopy and the aluminum cation by emission spectroscopy. (C) 2018 Elsevier B.V. All rights reserved. |
| WOS关键词 | GAUSSIAN-BASIS SETS ; FLUORESCENT SENSOR ; MULTIFUNCTIONAL SENSOR ; COLORIMETRIC SENSOR ; ATOMS LI ; TD-DFT ; PROBE ; CHEMOSENSOR ; MEDIA ; ANION |
| 资助项目 | National Natural Science Foundation of China[21503226] ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS[SKLMRD-K201801] |
| WOS研究方向 | Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000457506200006 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166154]  |
| 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 | Li, Guang-Yue; Zhou, Can-Hua |
| 作者单位 | 1.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Stare Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Guang-Yue,Liu, Dong,Wang, Jie-Ping,et al. TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,211:44-51. |
| APA | Li, Guang-Yue,Liu, Dong,Wang, Jie-Ping,&Zhou, Can-Hua.(2019).TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,211,44-51. |
| MLA | Li, Guang-Yue,et al."TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 211(2019):44-51. |
入库方式： OAI收割
来源：大连化学物理研究所
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