A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline

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	A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline
	Zhao, L. B. ; Huang, Y. F. ; Liu, X. M. ; Anema, J. R. ; Wu, D. Y. ; Ren, B. ; Tian, Z. Q. ; Tian ZQ(田中群)
刊名	http://dx.doi.org/10.1039/c2cp41502j
	2012
关键词	ENHANCED RAMAN-SCATTERING SELF-ASSEMBLED MONOLAYERS ELECTROORGANIC REACTION PATHWAYS DENSITY-FUNCTIONAL THEORY EFFECTIVE CORE POTENTIALS P-AMINOTHIOPHENOL MOLECULAR CALCULATIONS CYCLIC VOLTAMMETRY ROUGHENED SILVER INDUCED PHOTOREDUCTION
英文摘要	Ministry of Science and Technology of China (973 Program) [2009CB930703]; NSF of China [91027009, 21021002, 20973143]; HPC of Xiamen University [2010121020]; We propose that aromatic nitro and amine compounds undergo photochemical reductive and oxidative coupling, respectively, to specifically produce azobenzene derivatives which exhibit characteristic Raman signals related to the azo group. A photoinduced charge transfer model is presented to explain the transformations observed in para-substituted ArNO2 and ArNH2 on nanostructured silver due to the surface plasmon resonance effect. Theoretical calculations show that the initial reaction takes place through excitation of an electron from the filled level of silver to the lowest unoccupied molecular orbital (LUMO) of an adsorbed ArNO2 molecule, and from the highest occupied molecular orbital (HOMO) of an adsorbed ArNH2 molecule to the unoccupied level of silver, during irradiation with visible light. The para-substituted ArNO2-center dot and ArNH2+center dot surface species react further to produce the azobenzene derivatives. Our results may provide a new strategy for the syntheses of aromatic azo dyes from aromatic nitro and amine compounds based on the use of nanostructured silver as a catalyst.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/62936]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhao, L. B.,Huang, Y. F.,Liu, X. M.,et al. A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline[J]. http://dx.doi.org/10.1039/c2cp41502j,2012.
APA	Zhao, L. B..,Huang, Y. F..,Liu, X. M..,Anema, J. R..,Wu, D. Y..,...&田中群.(2012).A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline.http://dx.doi.org/10.1039/c2cp41502j.
MLA	Zhao, L. B.,et al."A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline".http://dx.doi.org/10.1039/c2cp41502j (2012).