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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
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-08-05
DOI10.1016/j.saa.2017.04.018
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; SINGLET-STATES ; CHARGE-TRANSFER ; TRANSFER ESIPT ; 2-HYDROXYBENZOYL COMPOUNDS ; ANISOTROPIC DIELECTRICS ; ALOESAPONARIN-I ; BINDING-SITE ; FLUORESCENCE ; DYNAMICS
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.
语种英语
WOS记录号WOS:000403130900006
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152220
专题中国科学院大连化学物理研究所
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
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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.
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