芳香硫氮环夹心化合物的MO研究

MO STUDIES ON SANDWICH COMPOUNDS OF SULFUR──NITROGEN AROMATIC RINGS

根据半经验MO计算结果，讨论了硫氮环S2N2和S3N3-与过渡金属形成的夹心化合物的稳定构象及电子结构与稳定性的关系。S2N2环形成的Ti（S2N2）2是D2对称性的交叉式稳定，而S3N3-环形成的Cr（S2N3-）2是D3d对称性的反重迭式稳定。轨道相互作用分析表明，硫原子d轨道对于夹心化合物的形成起着重要作用。

From the results of semi-expierental calculations the stable conformations and the relation between stabilities and electronic structures of sandwich compounds formed by sulfur-nitrogen rings S2N2 and S3N3 with transition metals are discussed. Ti(S2N2)2 with D2 symmetry is the most stable conformation while D3d is the most stable one for Cr(S2NC3-)2 Orbital interaction analysis indicated that d orbitals of sulfur atoms play an important role for the formation of sandwich compounds.