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题名: Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents
作者: Liu, Yuan1;  Zhao, Jinfeng2;  Wang, Yi1;  Tian, Jing1;  Fei, Xu3;  Wang, Hongying1
关键词: Excited state proton transfer ;  Absorption and fluorescence spectra ;  Hydrogen bond ;  Frontier molecular orbitals ;  Potential-energy curves
刊名: JOURNAL OF MOLECULAR LIQUIDS
发表日期: 2017-05-01
DOI: 10.1016/j.molliq.2017.03.038
卷: 233, 页:303-309
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: 2, 4-dibenzothiazolyl-phenol (2, 4-DBTP), a fluorophore developing induced emission properties, undergoes excited state intramolecular proton transfer (ESIPT) taking place along its strong hydrogen bond. 2,4-DBTP has been investigated in the polar and nonpolar solvents by means of time-dependent density functional theory (TDDFT). The TDDFT absorption and emission wavelengths obtained through the vertical approximation are in good agreement with their experimental counterparts, confirming the existence of an ESIPT process and indicating that the selected level of theory is reasonable. Hydrogen bond strengthening has been testified in the S-1 state based on comparing primary bond lengths and bond angles involved in the intramolecular hydrogen bond between the So and Si state. Furthermore, the frontier molecular orbitals (MOs) analysis method manifest the intramolecular charge transfer, which reveals the tendency of ESIPT process. To further characterize the ESIPT process, we determined the potential-energy curves of the So and S-1 states.Compared with 2,4-DBTP monomer, the S-1 state potential, energy curve of 2,4-DBTP-MeOH complex has a bigger slope with no potential barrier. Therefore, we can indicate that the ESIPT process for 2,4-DBTP is much easier in methanol solvent. (C) 2017 Elsevier B.V. All rights reserved.
关键词[WOS]: GAUSSIAN-BASIS SETS ;  ANISOTROPIC DIELECTRICS ;  ATOMS LI ;  TD-DFT ;  DENSITY ;  DERIVATIVES ;  CHROMOPHORE ;  INHIBITION ;  ANTHRACENE ;  SOLVATION
语种: 英语
WOS记录号: WOS:000401202500037
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152271
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.Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Polytech Univ, Sch Text & Mat Engn, Dalian 116034, Peoples R China

Recommended Citation:
Liu, Yuan,Zhao, Jinfeng,Wang, Yi,et al. Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents[J]. JOURNAL OF MOLECULAR LIQUIDS,2017,233:303-309.
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