Addition reaction of nitrones on the reconstructed Si(100)-2 x 1 surface
文献类型：期刊论文
| 作者 | Liu, Yongjun; Wang, Zhiguo |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 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. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 生物科学 |
| 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 |
| 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. |
入库方式： OAI收割
来源：西北高原生物研究所
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