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A competitive excited state dynamical process for the 2,2 '-((1E,1 ' E)-((3,3 '-dimethyl-[1,1 '-biphenyl]-4,4 '-diyl)-bis(azanylylidene))bis(methanylylidene))-diphenol system
Yang, Dapeng1,3; Yang, Guang2; Zhao, Jinfeng3; Zheng, Rui1; Wang, Yusheng1
刊名RSC ADVANCES
2017
DOI10.1039/c6ra26038a
7期:3页:1299-1304
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; HYDROGEN-BOND ; SENSING MECHANISM ; FLUORESCENT CHEMOSENSOR ; ESIPT PROCESS ; TD-DFT ; SOLVENT ; CHROMOPHORE ; CONTINUUM
英文摘要By applying density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we theoretically investigate the excited state dynamical process for the 2,2'-((1E,1'E)-((3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diyl)-bis(azanylylidene)) bis(methanylylidene))-diphenol (YT) system. Our results show that two intramolecular hydrogen bonds in YT strengthen in the S-1 state, which may trigger an excited state proton transfer (ESPT) process. By exploring the frontier molecular orbitals (MOs), we confirm that charge redistribution indeed has effects on excited state dynamical behavior. Furthermore, this implies the tendency of the ESPT reaction. Analyzing the constructed S-1-state potential energy surface (PES), we find three excited state potential barriers which are low enough for a complete excited state double proton transfer (ESDPT) process. Comparing barriers, we confirm a competitive process for stepwise and simultaneous ESDPT pathways.
语种英语
WOS记录号WOS:000393744400014
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/151890
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 450045, Peoples R China
2.Jiaozuo Univ, Dept Basic Sci, Jiaozuo 454000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
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Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,et al. A competitive excited state dynamical process for the 2,2 '-((1E,1 ' E)-((3,3 '-dimethyl-[1,1 '-biphenyl]-4,4 '-diyl)-bis(azanylylidene))bis(methanylylidene))-diphenol system[J]. RSC ADVANCES,2017,7(3):1299-1304.
APA Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,Zheng, Rui,&Wang, Yusheng.(2017).A competitive excited state dynamical process for the 2,2 '-((1E,1 ' E)-((3,3 '-dimethyl-[1,1 '-biphenyl]-4,4 '-diyl)-bis(azanylylidene))bis(methanylylidene))-diphenol system.RSC ADVANCES,7(3),1299-1304.
MLA Yang, Dapeng,et al."A competitive excited state dynamical process for the 2,2 '-((1E,1 ' E)-((3,3 '-dimethyl-[1,1 '-biphenyl]-4,4 '-diyl)-bis(azanylylidene))bis(methanylylidene))-diphenol system".RSC ADVANCES 7.3(2017):1299-1304.
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