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题名: A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide
作者: Yang, Dapeng1, 2;  Zhao, Jinfeng2;  Yang, Guang3;  Song, Nahong4;  Zheng, Rui1;  Wang, Yusheng1
关键词: Hydrogen bond ;  Frontier molecular orbitals ;  ESIPT ;  Potential energy surface
刊名: JOURNAL OF MOLECULAR LIQUIDS
发表日期: 2017-09-01
DOI: 10.1016/j.molliq.2017.06.118
卷: 241, 页:1003-1008
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: In this present work, adopting density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we theoretically research the excited state dynamical process about two imide compound N-cyclohexyl-3-hydroxyphthalimide (3HNHPI) and 3,6-Dihydroxy-N-cyclohexylphthalimide (DHNHPI). We find the intramolecular hydrogen bonds in these two systems should be strengthening in the S-1 state, which may trigger excited state intramolecular proton transfer (ESIPT) reaction. Analysis about charge redistribution implies the tendency of ESIPT reaction for both 3HNHPI and DHNHPI. However the constructed potential energy surfaces confirm that the ESIPT process should occur for 3HNHPI rather than DHNHPI molecule, which is consistent with previous experiment [Phys. Chem. Chem. Phys. 17 (2015) 30659-30669]. Via transition state (TS) theory, we successfully account for the vague explanation in previous work and clarify that why the proton transfer reaction missing for DHNHPI in the S-1 state. (C) 2017 Elsevier B.V. All rights reserved.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  HYDROGEN-BONDING DYNAMICS ;  BRIGHT RED FLUORESCENCE ;  LARGE STOKES SHIFTS ;  TRANSFER MECHANISMS ;  CHARGE-TRANSFER ;  TRANSFER ESIPT ;  ANISOTROPIC DIELECTRICS ;  AB-INITIO
语种: 英语
WOS记录号: WOS:000407535000122
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149985
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, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
3.Jiaozuo Univ, Dept Basic Sci, Jiaozuo 454000, Peoples R China
4.Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China

Recommended Citation:
Yang, Dapeng,Zhao, Jinfeng,Yang, Guang,et al. A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide[J]. JOURNAL OF MOLECULAR LIQUIDS,2017,241:1003-1008.
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