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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >New generation of dialkylsilylenes with stabilities comparable to diaminosilylenes: A theoretical study
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New generation of dialkylsilylenes with stabilities comparable to diaminosilylenes: A theoretical study

机译：稳定性与二氨基甲硅烷基相当的新一代二烷基甲硅烷基：理论研究

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摘要

A new family of dialkylsilylenes is introduced which enjoys the stabilizing effect of α-cyclopropyl substituents. The singlet and triplet states of acyclic and saturated/unsaturated cyclic dicyclopropylsilylenes are fully optimized using MP2/6-31G(d) and B3LYP/6-31+G(d) levels. Their higher ΔE_(S-T) values compared to the corresponding analogues which possess isopropyl groups instead of cyclopropyl represents the stabilizing interaction of the occupied Walsh orbital of the cyclopropyls with the vacant p-orbital of the silylene center. Appropriate isodesmic reactions clearly show that the stabilizing effect of this interaction on the singlet state is much more considerable than the corresponding triplet state. Cyclopropyls can serve as good sites for bulky substitution and, hence, provide steric protection for silylene.
机译：引入了具有α-环丙基取代基的稳定作用的新的二烷基亚甲硅烷基家族。使用MP2 / 6-31G（d）和B3LYP / 6-31 + G（d）含量可完全优化无环和饱和/不饱和环状二环丙基亚甲硅烷基的单重态和三重态。与具有异丙基而不是环丙基的相应类似物相比，它们较高的ΔE_（S-T）值表示环丙基的被占据的沃尔什轨道与亚甲硅烷基中心的空位p-轨道的稳定相互作用。适当的等渗反应清楚地表明，这种相互作用对单重态的稳定作用比相应的三重态更为重要。环丙基可以用作大量取代的良好位点，因此可以为甲硅烷基提供空间保护。

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