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学科主题: 物理化学
题名: A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB
作者: Chen, Jun-Sheng1, 2;  Zhou, Pan-Wang1;  Zhao, Li1, 2;  Chu, Tian-Shu1, 3
通讯作者: 楚天舒
刊名: RSC ADVANCES
发表日期: 2014
DOI: 10.1039/c3ra44900a
卷: 4, 期:1, 页:254-259
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The sensing mechanism of the aqueous fluoride chemosensor N-(3-(benzo[d]thiazol-2-yl)-4-(tert-butyldiphenyl silyloxy)phenyl)-benzamide (BTTPB) has been studied in detail by DFT/TDDFT methods. The desilylation reaction which has a moderate transition barrier of 17.6 kcal mol(-1) and the excited state intramolecular proton transfer (ESIPT) of the desilylation reaction product (3-BTHPB) work together for the fluorescent sensing mechanism. The constructed potential energy curves among the optimized 3-BTHPB (enol form) and 3-BTHPB-e (keto form) geometries on the S-0 and S-1 states, indicated that the ESIPT is a low barrier process (0.1 kcal mol(-1)), and the energies of the optimized geometries showed that the ESIPT process is exothermic. The calculated vertical excitation energies in the ground state and the first singlet excited state reproduced the experimental UV-Vis absorbance and fluorescence emission spectra well.
关键词[WOS]: PHOTOINDUCED ELECTRON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  GAUSSIAN-BASIS SETS ;  FLUORESCENT-PROBE ;  ANISOTROPIC DIELECTRICS ;  ATOMS LI ;  WATER ;  IONS ;  ANION ;  PEROXYNITRITE
语种: 英语
WOS记录号: WOS:000327547000034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143881
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, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

Recommended Citation:
Chen, Jun-Sheng,Zhou, Pan-Wang,Zhao, Li,et al. A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB[J]. RSC ADVANCES,2014,4(1):254-259.
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