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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Theoretical study of the mechanisms of [3+2] cycloaddition reactions of trimetallaallenes [M=M=M] (M = C, Si, Ge, Sn, and Pb)
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Theoretical study of the mechanisms of [3+2] cycloaddition reactions of trimetallaallenes [M=M=M] (M = C, Si, Ge, Sn, and Pb)

机译：三金属茂金属[M = M = M]（M = C，Si，Ge，Sn和Pb）[3 + 2]环加成反应机理的理论研究

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摘要

The potential energy surfaces for the cycloaddition reactions of 16 valence-electron trimetallaallene species have been studied using density functional theory (B3LYP/LANL2DZ). Seven trimetallaallene species of the form M=M=M with five-membered-rings where M = C, Si, Ge, Sn, and Pb, have been chosen as model reactants in this work. Also, the alkene cycloaddition has been used to study the chemical reactivities of these 16 valence-electron trimetallaallene species. The present theoretical investigations suggest that their relative reactivity increases in the order: C=C=C < Si=Si=Si < Si=Ge=Si < Ge=Si=Ge < Ge=Ge=Ge < Sn=Sn=Sn < Pb=Pb=Pb. That is, less electronegative and heavier main group atoms will lead to a smaller ΔE_(st) and, in turn, will facilitate the [3 + 2] cycloaddition reactions to alkenes. Furthermore, the singlet-triplet energy splitting of the 16 valence-electron trimetallaallene species, as described in the configuration mixing model attributed to the work of Pross and Shaik, can be used as a diagnostic tool to predict their reactivities. The results obtained allow a number of predictions to be made.
机译：使用密度泛函理论（B3LYP / LANL2DZ）研究了16个价电子三金属烯丙二烯物种的环加成反应的势能面。在这项工作中，选择了M = M = M形式的具有五元环的七个三金属基烯类物质作为模型反应物，其中M = C，Si，Ge，Sn和Pb。此外，烯烃环加成反应已用于研究这16个价电子三金属烯丙二烯物种的化学反应性。目前的理论研究表明，它们的相对反应性按以下顺序增加：C = C = C

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