Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface

	Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface
	Liu, Yongjun ; Wang, Zhiguo
刊名	journal of physical chemistry c
	2007-03-29
卷号	111 期号:12 页码:4673-4677
关键词	HYDROGEN-TERMINATED SILICON CYCLOADDITION REACTIONS ALKYL MONOLAYERS 1,3-DIPOLAR CYCLOADDITIONS THEORETICAL PREDICTION ORGANIC MONOLAYERS CARBONYL-COMPOUNDS SI(111) SURFACES DIELS-ALDER MECHANISM
合作状况	其它
中文摘要	the reaction of nitrone, n-methyl nitrone, and their hydroxylamine tautomers (vinyl-hydroxylamine and n-methyl vinyl-hydroxylamine) on the reconstructed si(100)-2 x 1 surface has been investigated by means of hybrid density functional theory (b3lyp) and moller-plesset second-order perturbation (mp2) methods. the calculations predicted that both of the nitrones should react with the surface dimer via facile concerted 1,3-dipolar cycloaddition leading to 5-member-ring compounds. the reaction of hydroxylamine tautomers on the si(100) surface follows pi-complex (intermediate) mechanism. for the reaction of n-methyl vinyl-hydroxylamine, the pi-complex intermediate undergoes [2+2] cycloaddition leading to a 4-member-ring compound. but in the reaction of vinyl-hydroxylamine, the intermediate undergoes h-migration reaction ("ene" reaction) resulting in the oxime-terminated si surface. all the surface reactions result in the hydroxyl-terminated silicon surfaces, which are very useful for the further modification of the semiconductor.
英文摘要	the reaction of nitrone, n-methyl nitrone, and their hydroxylamine tautomers (vinyl-hydroxylamine and n-methyl vinyl-hydroxylamine) on the reconstructed si(100)-2 x 1 surface has been investigated by means of hybrid density functional theory (b3lyp) and moller-plesset second-order perturbation (mp2) methods. the calculations predicted that both of the nitrones should react with the surface dimer via facile concerted 1,3-dipolar cycloaddition leading to 5-member-ring compounds. the reaction of hydroxylamine tautomers on the si(100) surface follows pi-complex (intermediate) mechanism. for the reaction of n-methyl vinyl-hydroxylamine, the pi-complex intermediate undergoes [2+2] cycloaddition leading to a 4-member-ring compound. but in the reaction of vinyl-hydroxylamine, the intermediate undergoes h-migration reaction ("ene" reaction) resulting in the oxime-terminated si surface. all the surface reactions result in the hydroxyl-terminated silicon surfaces, which are very useful for the further modification of the semiconductor.
学科主题	生物科学
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary
研究领域[WOS]	chemistry ; science & technology - other topics ; materials science
关键词[WOS]	hydrogen-terminated silicon ; cycloaddition reactions ; alkyl monolayers ; 1,3-dipolar cycloadditions ; theoretical prediction ; organic monolayers ; carbonyl-compounds ; si(111) surfaces ; diels-alder ; mechanism
收录类别	SCI
语种	英语
WOS记录号	WOS:000245084100032
公开日期	2009-12-08
内容类型	期刊论文
源URL	[http://ir.nwipb.ac.cn/handle/363003/1289]
专题	西北高原生物研究所_中国科学院西北高原生物研究所
作者单位	1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yongjun,Wang, Zhiguo. Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface[J]. journal of physical chemistry c,2007,111(12):4673-4677.
APA	Liu, Yongjun,&Wang, Zhiguo.(2007).Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface.journal of physical chemistry c,111(12),4673-4677.
MLA	Liu, Yongjun,et al."Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface".journal of physical chemistry c 111.12(2007):4673-4677.