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学科主题物理化学
Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism
Chen, Jun-Sheng1,2; Zhou, Pan-Wang1; Yang, Song-Qiu1; Fu, Ai-Ping3; Chu, Tian-Shu1,3; Chu TS(楚天舒)
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
ISSN1463-9076
DOI10.1039/c3cp51482j
15期:38页:16183-16189
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 ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; DUAL OUTPUT MODES ; AQUEOUS-MEDIA ; TD-DFT ; FLUORESCENT CHEMOSENSOR ; IDENTITY APPROXIMATION ; RELAY RECOGNITION ; DERIVATIVES ; SENSOR
英文摘要Our density functional theory (DFT)/time-dependent DFT calculations for the fluoride anion sensor, 5,7-dibromo-8-tert-butyldimethylsilyloxy-2-methylquinoline (DBM), suggested a different sensing mechanism from the experimentally proposed one (Chem. Commun., 2011, 47, 7098). Instead of the formation of fluoride-hydrogen-bond complex (DBMOHF) and excited-state proton transfer mechanism, the theoretical results predicted a sensing mechanism based on desilylation reaction and intramolecular charge transfer (ICT). The fluoride anion reacted with DBM and formed an anion (DBMO), with the ICT causing a red shift in the absorbance and emission spectra of the latter. The calculated vertical excitation energies in the ground and first excited states of both DBM and DBMO, as well as the calculated H-1 NMR spectra, significantly reproduced the experimental measurements, providing additional proofs for our proposed sensing mechanism for DBM.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000324412300061
引用统计
被引频次:52[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/321008/119114
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, Growing Base State Key Lab, Lab New Fiber Mat & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
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GB/T 7714
Chen, Jun-Sheng,Zhou, Pan-Wang,Yang, Song-Qiu,et al. Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2013,15(38):16183-16189.
APA Chen, Jun-Sheng,Zhou, Pan-Wang,Yang, Song-Qiu,Fu, Ai-Ping,Chu, Tian-Shu,&楚天舒.(2013).Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,15(38),16183-16189.
MLA Chen, Jun-Sheng,et al."Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15.38(2013):16183-16189.
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