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Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents
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
2017-05-01
DOI10.1016/j.molliq.2017.03.038
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
关键词[WOS]GAUSSIAN-BASIS SETS ; ANISOTROPIC DIELECTRICS ; ATOMS LI ; TD-DFT ; DENSITY ; DERIVATIVES ; CHROMOPHORE ; INHIBITION ; ANTHRACENE ; SOLVATION
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.
语种英语
WOS记录号WOS:000401202500037
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152271
专题中国科学院大连化学物理研究所
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
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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.
APA Liu, Yuan,Zhao, Jinfeng,Wang, Yi,Tian, Jing,Fei, Xu,&Wang, Hongying.(2017).Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents.JOURNAL OF MOLECULAR LIQUIDS,233,303-309.
MLA Liu, Yuan,et al."Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents".JOURNAL OF MOLECULAR LIQUIDS 233(2017):303-309.
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