DICP OpenIR
Subject Area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)
Source PublicationRSC ADVANCES
2014
DOI10.1039/c3ra44900a
Volume4Issue:1Pages:254-259
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; GAUSSIAN-BASIS SETS ; FLUORESCENT-PROBE ; ANISOTROPIC DIELECTRICS ; ATOMS LI ; WATER ; IONS ; ANION ; PEROXYNITRITE
AbstractThe 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.
Language英语
WOS IDWOS:000327547000034
Citation statistics
Cited Times:56[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143881
Collection中国科学院大连化学物理研究所
Corresponding AuthorChu TS(楚天舒)
Affiliation1.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
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.
Files in This Item:
File Name/Size DocType Version Access License
2014s2wbwn5uvs.PDF(703KB)期刊论文作者接受稿开放获取CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chen, Jun-Sheng]'s Articles
[Zhou, Pan-Wang]'s Articles
[Zhao, Li]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chen, Jun-Sheng]'s Articles
[Zhou, Pan-Wang]'s Articles
[Zhao, Li]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chen, Jun-Sheng]'s Articles
[Zhou, Pan-Wang]'s Articles
[Zhao, Li]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.