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学科主题物理化学
Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives
Chen, Jun-Sheng1,2; Liu, Run-Ze1,2; Yang, Yang1; Chu, Tian-Shu1,3; Chu TS(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
2013-11-17
DOI10.1007/s00214-013-1411-3
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]PROTON-TRANSFER ; FLUORESCENT CHEMOSENSOR ; TD-DFT ; PROBE ; IONS
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000327508600001
引用统计
被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119281
专题中国科学院大连化学物理研究所
通讯作者Chu TS(楚天舒)
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
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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.
APA Chen, Jun-Sheng,Liu, Run-Ze,Yang, Yang,Chu, Tian-Shu,&楚天舒.(2013).Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives.THEORETICAL CHEMISTRY ACCOUNTS,133(1),1411.
MLA Chen, Jun-Sheng,et al."Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives".THEORETICAL CHEMISTRY ACCOUNTS 133.1(2013):1411.
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