S_2N_2环夹心配合物的MO研究  

Molecular Orbital Studies on Sandwich Complexes of S 2N 2 Rings

作　　者：田英[1] 李建华[1] 张桂玲[1] 戴柏青[1] 

机构地区：[1]哈尔滨师范大学化学系

出　　处：《分子科学学报》1999年第1期37-41,共5页Journal of Molecular Science

基　　金：黑龙江省自然科学基金

摘　　要：根据ＭＡＤ－ＳＣＣ－ＥＨＭＯ法的计算结果，用衡量相对稳定性的三个指标：稳定化能、ＨＯＭＯ－ＬＵＭＯ能隙和重迭集居比较了无机环Ｓ２Ｎ２与有机环的夹心和半夹心配合物的相对稳定性，并用碎片分子轨道法讨论了Ｓ２Ｎ２环分子轨道与过渡金属ｄ轨道间的相互作用以及配合物的成键情况和电子结构．Based on the MAD-SCC-EHMO calculated results, the relative stabilities of sandwich and chelate complexes of inorganic ring S 2N 2 and organic ring are compared by using stability indeces: stabilization energy, HOMO-LUMO gap and overlap population. Fragment Molecular Orbital approach is used for discussing the interactions between molecular orbitals of S 2N 2 ring and d orbitals of transition metal, and the electronic structures and bondings in these complexes are also discussed.

关 键 词：S₂N₂环 夹心配合物 碎片分子轨道 

分 类 号：O641.4[理学—物理化学]