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题名: Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism?
作者: Lu, Meiheng1, 2, 4;  Yang, Yunfan1;  Chu, Tianshu1, 3
关键词: Excited-state intramolecular double-proton transfer ;  Time-dependent density functional theory ;  Stepwise mechanism ;  Hydrogen bond strengthening
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2017-04-19
DOI: 10.1007/s00214-017-2088-9
卷: 136, 期:5
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The excited-state double-proton transfer mechanism of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol has been theoretically investigated based on the methods of density functional theory and time-dependent density functional theory. Geometric structure comparison and infrared vibrational spectra analysis confirm that the strengthening of the intramolecular hydrogen bond in the first excited state (S-1) has facilitated the proton transfer process. The frontier molecular orbitals analysis illustrates that the nature of the hydrogen bond enhancement lies in the charge redistribution upon photo-excitation, which is further confirmed by NBO charge analysis quantitatively. The reduced dimensionality (two-dimensional) potential energy surfaces have been scanned for both the ground state (S-0) and the first electronic excited state to reveal the mechanism and pathway of the two protons being transferred. Compared with the concerted path of proton transfer, the stepwise path with one proton being transferred first and then a second one followed exhibits a relatively mild energy barrier and seems to be more rational and favorable.
关键词[WOS]: GREEN FLUORESCENT PROTEIN ;  GAUSSIAN-BASIS SETS ;  TD-DFT ;  TRANSFER ESIPT ;  PHOTOPHYSICAL PROPERTIES ;  SENSING MECHANISM ;  AQUEOUS-SOLUTION ;  CHARGE-TRANSFER ;  LIVING CELLS ;  ATOMS LI
语种: 英语
WOS记录号: WOS:000399834900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152004
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Shenyang Univ Chem Technol, Coll Appl Chem, Shenyang 110142, 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
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Lu, Meiheng,Yang, Yunfan,Chu, Tianshu. Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism?[J]. THEORETICAL CHEMISTRY ACCOUNTS,2017,136(5).
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