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学科主题物理化学
A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB
Chen, Jun-Sheng1,2; Zhou, Pan-Wang1; Zhao, Li1,2; Chu, Tian-Shu1,3; Chu TS(楚天舒)
刊名RSC ADVANCES
2014
DOI10.1039/c3ra44900a
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
关键词[WOS]PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; GAUSSIAN-BASIS SETS ; FLUORESCENT-PROBE ; ANISOTROPIC DIELECTRICS ; ATOMS LI ; WATER ; IONS ; ANION ; PEROXYNITRITE
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.
语种英语
WOS记录号WOS:000327547000034
引用统计
被引频次:50[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/321008/143881
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, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China
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GB/T 7714
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.
APA Chen, Jun-Sheng,Zhou, Pan-Wang,Zhao, Li,Chu, Tian-Shu,&楚天舒.(2014).A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB.RSC ADVANCES,4(1),254-259.
MLA Chen, Jun-Sheng,et al."A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB".RSC ADVANCES 4.1(2014):254-259.
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