文献类型：期刊文献

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

作者：Yang, Dapeng[1,2];Zhao, Jinfeng[2];Yang, Guang[3];Song, Nahong[4];Zheng, Rui[1];Wang, Yusheng[1]

第一作者：Yang, Dapeng

通讯作者：Yang, DP[1]

机构：[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

第一机构：North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China.

年份：2017

卷号：241

起止页码：1003-1008

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20172703886961);Scopus(收录号：2-s2.0-85021627085);WOS:【SCI-EXPANDED(收录号:WOS:000407535000122)】；

基金：This work was supported by the National Natural Science Foundation of China (grant no. 11404112 and 11604333) and the Key Scientific Research Project of Colleges and Universities of Henan Province of China (grant no. 16A140024 and 16B140002).

语种：英文

外文关键词：Hydrogen bond; Frontier molecular orbitals; ESIPT; Potential energy surface

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.