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题名: 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
作者: Yang, Dapeng1, 3;  Yang, Guang2;  Zhao, Jinfeng3;  Zheng, Rui1;  Wang, Yusheng1
刊名: RSC ADVANCES
发表日期: 2017
DOI: 10.1039/c6ra26038a
卷: 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
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.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  HYDROGEN-BOND ;  SENSING MECHANISM ;  FLUORESCENT CHEMOSENSOR ;  ESIPT PROCESS ;  TD-DFT ;  SOLVENT ;  CHROMOPHORE ;  CONTINUUM
语种: 英语
WOS记录号: WOS:000393744400014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151890
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 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

Recommended Citation:
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.
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