A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide

	A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide
	Song, Nahong 1; Yang, Dapeng 2,3; Zhao, Jinfeng 3; Yang, Guang 4; Zheng, Rui 2; Wang, Yusheng 2
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2017-09-01
卷号	241 页码:1003-1008
关键词	Hydrogen bond Frontier molecular orbitals ESIPT Potential energy surface
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.
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]	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
收录类别	SCI
语种	英语
WOS记录号	WOS:000407535000122
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/149985]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China 4.Jiaozuo Univ, Dept Basic Sci, Jiaozuo 454000, Peoples R China
推荐引用方式 GB/T 7714	Song, Nahong,Yang, Dapeng,Zhao, Jinfeng,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.
APA	Song, Nahong,Yang, Dapeng,Zhao, Jinfeng,Yang, Guang,Zheng, Rui,&Wang, Yusheng.(2017).A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide.JOURNAL OF MOLECULAR LIQUIDS,241,1003-1008.
MLA	Song, Nahong,et al."A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide".JOURNAL OF MOLECULAR LIQUIDS 241(2017):1003-1008.