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题名: An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene
作者: Yang, Dapeng1, 2;  Jia, Min1;  Wu, Jingyuan3;  Song, Xiaoyan1;  Zhang, Qiaoli1
关键词: hydrogen bond ;  ESIPT ;  potential energy curves
刊名: CANADIAN JOURNAL OF CHEMISTRY
发表日期: 2017-12-01
DOI: 10.1139/cjc-2017-0463
卷: 95, 期:12, 页:1303-1307
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: A comparison about excited state intramolecular proton transfer (ESIPT) mechanism of a new sensor 3-(1,3- benzothiazol2- yl)-2-hydroxynaphthalene-1-carbaldehyde (3BHC) in polar solvent dimethylformamide (DMF) and nonpolar solvent toluene have been investigated within the framework of the time-dependent density functional theory (TD-DFT) method. The reproduced previous experimental absorption and emission spectra via our calculations reveals the reasonability of the DFT and TD-DFT theoretical level. The staple bond lengths, bond angles, and corresponding infrared vibrational spectra demonstrate that the intramolecular hydrogen bond of 3BHC should be strengthened in both polar DMF and nonpolar toluene. Two kinds of ESIPT mechanisms for different solvents have been put forward; there is a low potential barrier in the ESIPT process in the DMF solvent, whereas there is almost a nonbarrier for the ESIPT process in the toluene solvent. Hence, we could conclude that the ESIPT process of 3BHC sensor is more likely to occur in the nonpolar solvent upon the photoexcitation, based on which, the excited state behavior of 3BHC could be controlled.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  EXCITED-STATE ;  TRANSFER MECHANISMS ;  CHARGE-TRANSFER ;  HYDROGEN-BONDS ;  ANISOTROPIC DIELECTRICS ;  TD-DFT ;  CHROMOPHORE ;  PHOTOCHEMISTRY
语种: 英语
WOS记录号: WOS:000415757500010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149714
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.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Computat Chem, Dalian 116023, Peoples R China
3.Measurement & Testing Inst Mongolian Autonomous C, Fuxing 123100, Peoples R China

Recommended Citation:
Yang, Dapeng,Jia, Min,Wu, Jingyuan,et al. An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene[J]. CANADIAN JOURNAL OF CHEMISTRY,2017,95(12):1303-1307.
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