钠卤类硅烯的结构与稳定性

本文用RHF/STO-3G解析梯度方法研究了钠卤类硅烯H2SiNaX(X=F,Cl)势能面的主要特征, 得到了它们的几种平衡构型及其异构化的过渡态构型。与锂卤类硅烯相似, 三元环构型和P-配合物构型是最稳定的构型; 其它的两种构型-σ-配合物和经典"四面体", 也是势能面上的极值点, 但能量相对较高, 不稳定。文中对各构型的特点进行了分析。

Structures and stability of silyleniods H2SiNaX(X=F, Cl)

The structures and stability of silyleniods H2SiNaX(X=F, Cl)were predicted by ab initio calculations. the STO-3G basis set was used for full geometry optimizations.the two most stable forms are suggested to be the structrues with three-membered ring and p-comlex, analogous to the similar structures previously found for silyleniod H2SiLiCl. two species σ-complex and dthe "classical"(tetrahedral)form, are also local minima on the potential energy surface, but higher in energy and unstable.