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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
KeywordExcited-state Intramolecular Double-proton Transfer Time-dependent Density Functional Theory Stepwise Mechanism Hydrogen Bond Strengthening
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
2017-04-19
DOI10.1007/s00214-017-2088-9
Volume136Issue:5
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordGREEN FLUORESCENT PROTEIN ; GAUSSIAN-BASIS SETS ; TD-DFT ; TRANSFER ESIPT ; PHOTOPHYSICAL PROPERTIES ; SENSING MECHANISM ; AQUEOUS-SOLUTION ; CHARGE-TRANSFER ; LIVING CELLS ; ATOMS LI
AbstractThe 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.
Language英语
WOS IDWOS:000399834900002
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152004
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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