H_3Si^+(+1,1)小分子配合物理论浅析

Theoretical Research On Small Molecule Coordination Containing H_3Si^+

通过对H3 Si+ 及H3 Si+ 配合CO、N2 形成“超分子”化合物的稳定构型进行全优化 ,得出H3 Si+ 是平面型结构 ,H3 Si+ AB是锥形结构 ,其中 ,Si-C、Si-N键接近于单键。计算得出H3 Si+ 及其与CO、N2 所得产物均具有较负的稳定化能 ,证实了H3 Si+ 与CO、N2 形成稳定化合物的可能性。分析Si-C、Si-N键的形成机理及键价轨道问题 ,探讨了其成键规律性。

Through studying the supermolecular structure of hydrosilions complexing carbon monoxide or nitrogen,The author has gotten that H 3Si +has the planar structure and H 3Si +AB has the conoid structure .In these structure ,Silicon carbon bond and silicon nitrogen bond are closed to single bond .And also he gets the supermolecular structures have negative stable state energy .these all approve of the exsiting possibility of the stable structure.later the author analysis the forming mechanism of single bond and the bond orbital.