Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism

	Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism
	Chen, Jun-Sheng 1,2; Zhou, Pan-Wang 1; Yang, Song-Qiu 1; Fu, Ai-Ping 3; Chu, Tian-Shu 1,3
刊名	physical chemistry chemical physics
	2013
卷号	15 期号:38 页码:16183-16189
ISSN号	1463-9076
通讯作者	楚天舒
产权排序	待补充
合作状况	英
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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
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
收录类别	SCI
资助信息	1，1
原文出处	16189
语种	英语
WOS记录号	WOS:000324412300061
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119114]
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	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
推荐引用方式 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.(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.