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

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	Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface
	Liu, Yongjun ; Wang, Zhiguo
	2007-03-29
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
卷号	111 期号:12 页码:4673-4677
文章类型	Article
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.; 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.
关键词	Hydrogen-terminated Silicon Cycloaddition Reactions Alkyl Monolayers Theoretical Prediction 1 Organic Monolayers 3-dipolar Cycloadditions Carbonyl-compounds Si(111) Surfaces Diels-alder Mechanism
WOS标题词	Science & Technology ; Physical Sciences ; Technology
学科领域	生物科学
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研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000245084100032
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/1289
专题	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.

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