过渡金属和硅烯配体相互作用的理论研究(Ⅰ)——MSiH_2^+的从头算研究

The Theoretical Studies of Interaction of Transition metals with Silylene Ligands(Ⅰ) —— Ab Initio Study of MSiH_2^+

以 HF/6 - 311+G* 基组研究了过渡金属硅烯离子 MSi H+ 2 (M从 Sc至 Cu)的构型、成键特征以及 M— Si键解离能 .具有共平面构型的 MSi H+ 2 ,其 M Si键带有明显的双键特征 ,M Si键解离能从 Sc至 Cu呈现周期性变化 ,与

The HF/6 311+G * basis set was used to study the complexes of silylene, 1SiH 2, with first row transition metal ions. The MSiH 2 can be regarded as the result of coordination of 1SiH 2 with metal ions, and are of coplanar structure. Their MSi bonds are obviously of double bond characteristic. MSi bond dissociation energies appear in periodic trends from Sc to Cu, and have an approximate linear relationship with metal ion promotion energies.