标题：Silylene reaction with acetylene: Elucidating the mechanism by theoretical identification of a new intermediate
作者：Bei, Y.;Liu, Q.
作者机构：[Bei, Y] Key Laboratory of Special Functional Aggregated Materials, Ministry of Education, Shandong University, Jinan, 250100, China;[ Liu, Q] Key Lab 更多
通讯作者地址：[Bei, YL]Shandong Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Special Funct Aggregated Mat, Jinan 250100, Peoples R China.
来源：Progress in reaction kinetics and mechanism
关键词：Acetylene;DFT method;Reactive intermediate;Silylene
摘要：The reaction of silylene with acetylene was observed by the density function theory (DFT) method at the 6-311 g (d,p) level. A new reaction pathway has been identified involving the tetra-conjugated:SiH _2CH=CHH _2Si:. Thermodynamic and kinetic analysis confirms the reaction to be spontaneous at room temperature. The new intermediate proposed in this work offers a resolution of the conundrum of the silylene/acetylene reaction.