摘要
本文根据ＭＡＤ－ＳＣＣ－ＥＨＭＯ法的计算结果，对典型硫氮环Ｓ２Ｎ２与过渡金属单啮和双啮桥连的配合物的电子结构和成键情况做了研究。用衡量相对稳定性的三个指标：稳定性能，ＨＯＭＯ－ＬＵ－ＭＯ能隙和重迭布居比较了１∶２，１∶１和２∶１型配合物的稳定性，并用碎片分子轨道法分析了Ｓ２Ｎ２环的分子轨道与过渡金属ｄ轨道间的相互作用。
The electronic structures and bondings of minadenate and bidenate bridged complexes of typical sulfur nitrogen ring S 2N 2 are studied based on the MAD SCC EHMO calculated results. Stability energy, HOMO LUMO gap and overlap population are used for comparing the relative stabilities of 1∶2, 1∶1 and 2∶1 type sigma complexes. Fragment molecular orbital approach is also used to discuss the interactions between molecular orbitals of S 2N 2 rings and d orbitals of transition metals.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1997年第1期48-52,共5页
Chinese Journal of Inorganic Chemistry
