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学科主题: 物理化学
题名: Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives
作者: Chen, Jun-Sheng1, 2;  Liu, Run-Ze1, 2;  Yang, Yang1;  Chu, Tian-Shu1, 3
通讯作者: 楚天舒
关键词: Colorimetric sensor ;  Sensing mechanism ;  Density functional calculations ;  Desilylation reaction ;  Intramolecular charge transfer (ICT) ;  Naphthalimide
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2013-11-17
DOI: 10.1007/s00214-013-1411-3
卷: 133, 期:1, 页:1411
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: The sensing mechanism of a fluoride colorimetric chemosensor 4-(tert-butyldimethylsilyloxy)-N-butyl-naphthalimide has been studied with density functional theory and time-dependent density functional theory methods. The theoretical results suggest that the low barrier of the desilylation reaction is responsible for the rapid response speed to the fluoride anion of the chemosensor. The calculated vertical excitation energies in the ground state of the chemosensor and its desilylation product agree well with the experimental UV-Vis absorbance spectra. It is also found that the intramolecular charge transfer process of the first excited state of the desilylation product induces the redshift of the absorbance and fluorescence spectra of the desilylation product compared with that of the chemosensor. Further, the previously experimentally incorrect assignment of the H-1 NMR spectrum of the desilylation product has been rectified in the present theoretical study.
关键词[WOS]: PROTON-TRANSFER ;  FLUORESCENT CHEMOSENSOR ;  TD-DFT ;  PROBE ;  IONS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000327508600001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119281
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Growing Base State Key Lab, Lab New Fiber & Modern Text, Qingdao 266071, Peoples R China

Recommended Citation:
Chen, Jun-Sheng,Liu, Run-Ze,Yang, Yang,et al. Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives[J]. THEORETICAL CHEMISTRY ACCOUNTS,2013,133(1):1411.
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