过渡金属双核夹心络合物的电子结构与稳定性的理论研究

高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (2): 144.

过渡金属双核夹心络合物的电子结构与稳定性的理论研究

于恒泰, 杨忠志, 王志中, 朱玉奎

吉林大学理论化学研究所

收稿日期:1986-09-03 出版日期:1988-02-24 发布日期:1988-02-24

A Theoretical Study of the Electronic Structures and Stabilitieis of Transition Metal Triple-Decker Sandwich Complexes

Yu Hengtai, Yang Zhongzhi, Wang Zhizhong, Zhu Yukui

Institute of Theoretical Chemistry, Jilin Univ., Changchun

Received:1986-09-03 Online:1988-02-24 Published:1988-02-24

摘要/Abstract

摘要： 用EHMO法讨论了过渡金属双核夹心络合物的电子结构与稳定性的关系。提出这类络合物可用分子片CpMM'Cp中金属的xz(或yz)能级为标准值,凡含有与Cp^-环等电子的五元或六元中间配位环,若环最高占据能级接近或高于此标准值,络合物稳定;反之,常不稳定。用它检验八种中间配位环,结果与实验一致。

Abstract: The relationship between electronic structrucs and stabilities of transition metal triple-decker sandwich complexes was analysed and discussed.By the use of the level of metal d_xz (or d_yz) orbital in combination of the fragment CpMM'Cp as a standard value, if the HOMO πlevel in the penta- or hexa-coordination ring is near to or higher than this value, the complex would exist stably; on the contrary, if this π level is lower than this value,the complex would not exist stably. The results arc satisfactory for 8 different middle coordination rings. The effects of substituent group in the middle coordination ring are also discussed. We hope that these conclusions are able to guide further the syntheses of transition metal triple-decker sandwich complexes.

TrendMD:

于恒泰, 杨忠志, 王志中, 朱玉奎. 过渡金属双核夹心络合物的电子结构与稳定性的理论研究. 高等学校化学学报, 1988, 9(2): 144.

Yu Hengtai, Yang Zhongzhi, Wang Zhizhong, Zhu Yukui . A Theoretical Study of the Electronic Structures and Stabilitieis of Transition Metal Triple-Decker Sandwich Complexes. Chem. J. Chinese Universities, 1988, 9(2): 144.