DICP OpenIR
Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH
Yang, Dapeng1,2; Zhao, Jinfeng2; Yang, Guang3; Song, Nahong4; Zheng, Rui1; Wang, Yusheng1
刊名ORGANIC CHEMISTRY FRONTIERS
2017-10-01
DOI10.1039/c7qo00398f
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
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
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.
语种英语
WOS记录号WOS:000411716700006
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150168
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Yang, Dapeng,Zhao, Jinfeng,Yang, Guang,Song, Nahong,Zheng, Rui,&Wang, Yusheng.(2017).Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH.ORGANIC CHEMISTRY FRONTIERS,4(10),1935-1942.
MLA Yang, Dapeng,et al."Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH".ORGANIC CHEMISTRY FRONTIERS 4.10(2017):1935-1942.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Yang, Dapeng]的文章
[Zhao, Jinfeng]的文章
[Yang, Guang]的文章
百度学术
百度学术中相似的文章
[Yang, Dapeng]的文章
[Zhao, Jinfeng]的文章
[Yang, Guang]的文章
必应学术
必应学术中相似的文章
[Yang, Dapeng]的文章
[Zhao, Jinfeng]的文章
[Yang, Guang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。