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题名: Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH
作者: Yang, Dapeng1, 2;  Zhao, Jinfeng2;  Yang, Guang3;  Song, Nahong4;  Zheng, Rui1;  Wang, Yusheng1
刊名: ORGANIC CHEMISTRY FRONTIERS
发表日期: 2017-10-01
DOI: 10.1039/c7qo00398f
卷: 4, 期:10, 页:1935-1942
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Organic
研究领域[WOS]: Chemistry
英文摘要: 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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  BRIGHT RED FLUORESCENCE ;  LARGE STOKES SHIFTS ;  TRANSFER MECHANISMS ;  CHARGE-TRANSFER ;  ANISOTROPIC DIELECTRICS ;  HYDROGEN-BONDS ;  ESIPT PROCESS ;  PHOTOCHEMISTRY ;  PEROXYNITRITE
语种: 英语
WOS记录号: WOS:000411716700006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150168
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, Peoples R China

Recommended Citation:
Yang, Dapeng,Zhao, Jinfeng,Yang, Guang,et al. Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH[J]. ORGANIC CHEMISTRY FRONTIERS,2017,4(10):1935-1942.
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