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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?
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
2017-04-19
DOI10.1007/s00214-017-2088-9
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
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
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.
语种英语
WOS记录号WOS:000399834900002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152004
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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).
APA Lu, Meiheng,Yang, Yunfan,&Chu, Tianshu.(2017).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?.THEORETICAL CHEMISTRY ACCOUNTS,136(5).
MLA Lu, Meiheng,et al."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?".THEORETICAL CHEMISTRY ACCOUNTS 136.5(2017).
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