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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
Source PublicationRSC ADVANCES
2017
DOI10.1039/c6ra26038a
Volume7Issue:3Pages:1299-1304
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; HYDROGEN-BOND ; SENSING MECHANISM ; FLUORESCENT CHEMOSENSOR ; ESIPT PROCESS ; TD-DFT ; SOLVENT ; CHROMOPHORE ; CONTINUUM
AbstractBy 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.
Language英语
WOS IDWOS:000393744400014
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/151890
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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