1─苯基杂氮硅三环的从头计算研究

A ab Initio Study on 1 Phenyl Silatrane

本文用量子化学从头计算方法研究了１－苯基杂氮硅三环的电子结构和化学键．基集包括了硅原子的收缩的ＳＴＯ－３Ｇ的３ｄ轨道，研究结果表明：硅的３ｄ轨道对形成苯环与硅之间的σ。

The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.The basis set includes the contractive 3d Orbitals(STO-3G)Of Silicon to study the bonding roles of silicon’s 3d orbitals in 1-phenylsilatrane.This research has shown that the 3d orbitals of silicon in 1-phenylsilatrane and it's analoques have importent roles for forming(p-d)σ,(p-d)л of Si-Cl bond and(p-d)σ of N→ Si coordinnate bond.The relationship betreen structures of 1 phenylsiatrane and biological activity has been discussed.