碳硼烷结构规则的量子化学计算

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (1): 69.

碳硼烷结构规则的量子化学计算

李前树, 唐敖庆

吉林大学理论化学研究所, 130023

收稿日期:1988-12-06 出版日期:1991-01-24 发布日期:1991-01-24
通讯作者: 李前树
基金资助:
国家自然科学基金

The Quantum-Chemical Calculation for Structural Rule of Carborancs

Li Qian-shu, Tang Ao-qing

Institute of Theoretical Chemistry, Jilin University, Changchun, 130021

Received:1988-12-06 Online:1991-01-24 Published:1991-01-24

摘要/Abstract

摘要： 本文对一系列封闭型C_nB_5-n(n=0～5)和C_nB_6-n(n=0～6)碳硼烷骨架及巢型C₄B_5-n(n=0～5)碳硼烷骨架进行了EHMO量子化学计算,根据计算结果讨论了碳硼烷的结构规则.

关键词: 碳硼烷骨架, 碳硼烷的结构规则, EHMO计算

Abstract: In this paper, various polyhedral skeletons of the carboranes, closo-C_nB_5-n(n=0-5) and closo-C_nB_6-n(n=0-6), and nido-C_nB_5-n(n=0-5) are calculated by using Hoffmann's program of EHMO method, and the background on Quantum chemistry for the structural rule of the carboranes is discussed.

Key words: Carborane skeleton, Structural rule of carborane, EHMO calculation

TrendMD:

李前树, 唐敖庆. 碳硼烷结构规则的量子化学计算. 高等学校化学学报, 1991, 12(1): 69.

Li Qian-shu, Tang Ao-qing . The Quantum-Chemical Calculation for Structural Rule of Carborancs. Chem. J. Chinese Universities, 1991, 12(1): 69.