DICP OpenIR
The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
Lan, Rui-Fang1; Yang, Yun-Fan1,2; Ma, Yan-Zhen1; Li, Yong-Qing1
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-08-05
DOI10.1016/j.saa.2017.04.018
Volume183Pages:37-44
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordDENSITY-FUNCTIONAL THEORY ; SINGLET-STATES ; CHARGE-TRANSFER ; TRANSFER ESIPT ; 2-HYDROXYBENZOYL COMPOUNDS ; ANISOTROPIC DIELECTRICS ; ALOESAPONARIN-I ; BINDING-SITE ; FLUORESCENCE ; DYNAMICS
AbstractThe symmetrical structures 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD) can take shape two intramolecular hydrogen bonds in chloroform. In order to research the molecular dynamic behavior of BBTD upon photoinduced process, we utilize density functional theory (DFT) and time-dependent density functional theory (TDDFT) to complete theoretical calculation. Through the comparison of bond length, bond angle, IR spectra, and frontier molecular orbitals between ground state (S-0) and first excited state (S-1), it clearly indicates that photo-excitation have slightly influence for intensity of hydrogen bond. For the sake of understanding the mechanism of excited state intramolecular proton transfer (ESIPT) of BBTD in chloroform, potential energy surfaces have been scanned along with the orientation of O-1-H-2 and O-4-H-5 in S-0 and S-1 state, respectively. A intrigued hydrogen bond dynamic phenomenon has been found that ESIPT of BBTD is not a synergetic double proton transfer process, but a stepwise single proton transfer process BBTD -> BBTD-S -> BBTD-D. Moreover, the proton transfer process of BBTD-S -> BBTD-D is easier to occur than that of BBTD -> BBTD-S in S-1 state. (C) 2017 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000403130900006
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152220
Collection中国科学院大连化学物理研究所
Affiliation1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Lan, Rui-Fang,Yang, Yun-Fan,Ma, Yan-Zhen,et al. The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2017,183:37-44.
APA Lan, Rui-Fang,Yang, Yun-Fan,Ma, Yan-Zhen,&Li, Yong-Qing.(2017).The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,183,37-44.
MLA Lan, Rui-Fang,et al."The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 183(2017):37-44.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Lan, Rui-Fang]'s Articles
[Yang, Yun-Fan]'s Articles
[Ma, Yan-Zhen]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lan, Rui-Fang]'s Articles
[Yang, Yun-Fan]'s Articles
[Ma, Yan-Zhen]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lan, Rui-Fang]'s Articles
[Yang, Yun-Fan]'s Articles
[Ma, Yan-Zhen]'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.