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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >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

机译：在重建的Si（100）-2 x 1表面上硝酮的加成反应

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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.
机译：利用杂化密度泛函理论（B3LYP）研究了硝酮，N-甲基硝酮及其羟胺互变异构体（乙烯基羟胺和N-甲基乙烯基羟胺）在重建的Si（100）-2 x 1表面上的反应。 ）和Moller-Plesset二阶摄动（MP2）方法。该计算预测，两个硝酮均应通过容易的协调一致的1,3-偶极环加成反应与表面二聚体反应，从而生成5元环化合物。 Si（100）表面上的羟胺互变异构体的反应遵循pi-复合（中间）机理。对于N-甲基乙烯基-羟胺的反应，π-络合物中间体经历[2 + 2]环加成，生成4元环化合物。但是在乙烯基-羟胺的反应中，中间体进行H-迁移反应（“烯”反应），从而产生肟末端的Si表面。所有的表面反应都会导致羟基封端的硅表面，这对于半导体的进一步改性非常有用。

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