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A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide
Yang, Dapeng1,2; Zhao, Jinfeng2; Yang, Guang3; Song, Nahong4; Zheng, Rui1; Wang, Yusheng1
KeywordHydrogen Bond Frontier Molecular Orbitals Esipt Potential Energy Surface
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
2017-09-01
DOI10.1016/j.molliq.2017.06.118
Volume241Pages:1003-1008
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; HYDROGEN-BONDING DYNAMICS ; BRIGHT RED FLUORESCENCE ; LARGE STOKES SHIFTS ; TRANSFER MECHANISMS ; CHARGE-TRANSFER ; TRANSFER ESIPT ; ANISOTROPIC DIELECTRICS ; AB-INITIO
AbstractIn 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.
Language英语
WOS IDWOS:000407535000122
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149885
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Yang, Dapeng,Zhao, Jinfeng,Yang, Guang,Song, Nahong,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 Yang, Dapeng,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.
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