文献类型：期刊文献

英文题名：Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH

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];Yang, DP[2]

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, 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;[2]corresponding author), Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China.

年份：2017

卷号：4

期号：10

起止页码：1935-1942

外文期刊名：ORGANIC CHEMISTRY FRONTIERS

收录：;EI(收录号：20184806137247);Scopus(收录号：2-s2.0-85030127447);WOS:【SCI-EXPANDED(收录号:WOS:000411716700006)】；

基金：This work was supported by the National Natural Science Foundation of China (grant no. 11604333 and 11404112) 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：Density functional theory - Ground state - Hydrogen bonds - Macromolecules - Molecular orbitals - Potential energy - Proton transfer

摘要：In the present work, we theoretically study and elaborate the excited state proton transfer (ESPT) behavior of two novel polyimides (3H-MC and P2H-CH) reported in the previous work [K. Kanosue, T. Shimosaka, J. Wakita and S. Ando, Macromolecules, 2015, 48, 1777; K. Kanosue, R. Augulis, D. Peckus, R. Karpicz, T. Tamulevicius, S. Tamulevicius, V. Gubinas and S. Ando, Macromolecules, 2016, 49, 1848]. Using density functional theory (DFT) and time-dependent DFT (TDDFT) methods with electrostatic potential surfaces and the reduced density gradient (RDG), we affirm that an intramolecular hydrogen bond should be formed in the ground state for these two systems. Comparing bond lengths, bond angles and the corresponding infrared (IR) vibrations of intramolecular hydrogen bonds for 3H-MC and P2H-CH, we clarify that hydrogen bonds should be strengthened in the S1 state, which provides the possibility for the excited state intramolecular proton transfer (ESIPT) reaction. Analyses of frontier molecular orbitals (MOs) theory prove that the ESIPT process could be facilitated by charge transfer upon excitation. Based on constructing potential energy surfaces (PESs), we provide the excited state dynamical overall perspective about ESIPT reactions for both 3H-MC and P2H-CH. We not only clarify the ESPT mechanism of these two systems, but also make contributions for the applications of such kinds of systems in the future.