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题名: The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
作者: Lan, Rui-Fang1;  Yang, Yun-Fan1, 2;  Ma, Yan-Zhen1;  Li, Yong-Qing1
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2017-08-05
DOI: 10.1016/j.saa.2017.04.018
卷: 183, 页:37-44
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: The 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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  SINGLET-STATES ;  CHARGE-TRANSFER ;  TRANSFER ESIPT ;  2-HYDROXYBENZOYL COMPOUNDS ;  ANISOTROPIC DIELECTRICS ;  ALOESAPONARIN-I ;  BINDING-SITE ;  FLUORESCENCE ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000403130900006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152220
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.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:
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.
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