Theoretical study on the reaction between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane): An alternative approach to the formation of heterocyclic silylene

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL
Xiaojun Tan, Mengyao Wu, Yilin Wang, Guizhi Shi, Jinsong Gu
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引用次数: 0

Abstract

The reaction mechanism between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane) has been systematically investigated at the B3LYP/6-311+G* level of theory in order to better understand the reactivity of unsaturated cyclic silylene. Geometry optimizations and vibrational analyses have been conducted for the stationary points on the potential energy surface of the system. Calculations show that the Si-spiroheterocyclic intermediate and four-membered heterocyclic silylene compound could be produced through the insertion process and subsequent dissociation process between silacyclopropenylidene and three-membered heterocyclic compounds. For the insertion process, it is easier for silacyclopropenylidene to insert into C-N bond of azirane than into C-O bond of oxirane. This study is helpful to understand the reactivity of silacyclopropenylidene, the evolution of silicon-bearing molecules in space, and to offer an alternative approach to the formation of enlarged heterocyclic silylene compound.
硅环丙烯与三元杂环化合物(氮烷和氧烷)反应的理论研究:形成杂环硅烯的另一种方法
为了更好地了解不饱和环硅烯的反应活性,在B3LYP/6-311+G*理论水平上系统地研究了硅环丙烯与三元杂环化合物(氮烷和氧烷)的反应机理。对系统势能面上的静止点进行了几何优化和振动分析。计算表明,硅环丙烯与三元杂环化合物通过插入过程和随后的解离过程,可以得到硅-螺-杂环中间和四元杂环硅烯化合物。在插入过程中,硅环丙烯更容易插入氮烷的C-N键,而不容易插入氧烷的C-O键。该研究有助于了解硅环丙烯的反应性、含硅分子在空间中的演化,并为扩大杂环硅烯化合物的形成提供了另一种途径。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
2.10
自引率
0.00%
发文量
5
审稿时长
2.3 months
期刊介绍: The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.
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