过渡金属杂硼烷结构规则的量子化学计算

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (12): 1122.

过渡金属杂硼烷结构规则的量子化学计算

李志儒¹, 李前树², 唐敖庆²

1. 吉林大学化学系;
2. 吉林大学理论化学研究所

收稿日期:1985-07-30 出版日期:1986-12-24 发布日期:1986-12-24

The Quantum Calculation for the Structural Rule of the Transition Metallic Heteroboranes

Li Zhiru¹, Li Qianshu², Tang Aoqing²

1. Department of Chemistry, Institute of Theoretical;
2. Chemistry, Jilin University, Changchun

Received:1985-07-30 Online:1986-12-24 Published:1986-12-24

摘要/Abstract

摘要： 用EHMO量子化学计算方法,计算了过渡金属杂硼烷骨架Fe_{n_{B_6-n(n=0,1,…,6),验证和讨论了过渡金属杂硼烷的价成键和价非键轨道数BMO+NBMO=4n₁+9n₂-F。其中n₁、n₂和F都只与骨架的几何性质有关。}}

Abstract: In this paper we have calculated various polyhedral skeletons of the transition metallic heteroboranes,Fe_nB_6-n(n=0,1,...,6)by using the Hoffmann's program of EHMOmethod,verified and discussed the structural rule of the thansition metllic heteroboranes proposed by us.BMO+NBMO=4n¹+9n₂-Fwhere BMO+NBMOstands for the number of valence bonding and non-bonding molecular orbitals,n₁ and n₂ are respectively the numbers of main group and transition metal atoms in the skeleton of a heteroboranes,and Fis the number only depending on the geometry of the skeleton,and discussed some properties of the skeletons.As example,we also calculated C₆H₅FeB9C₂H₁₁ and its skeleton by the same method to compare each other.

TrendMD:

李志儒, 李前树, 唐敖庆. 过渡金属杂硼烷结构规则的量子化学计算. 高等学校化学学报, 1986, 7(12): 1122.

Li Zhiru, Li Qianshu, Tang Aoqing. The Quantum Calculation for the Structural Rule of the Transition Metallic Heteroboranes. Chem. J. Chinese Universities, 1986, 7(12): 1122.