高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (2): 337.

• 研究简报 • 上一篇    下一篇

[B20H18]n-(n=0,2,4,6)离子异构体的结构、稳定性与电子计数规则

张坚, 张明瑜, 赵媛媛, 陈保国, 孙家锺   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2004-06-16 出版日期:2005-02-10 发布日期:2005-02-10
  • 通讯作者: 张明瑜(1942年出生),女,教授,博士生导师,主要从事量子化学计算研究.E-mail:2zhangmingyu@163.com E-mail:2zhangmingyu@163.com
  • 基金资助:

    国家自然科学基金(批准号:20273024)资助

Structure, Stability and Electron-counting Rule of[B20H (18)]n-(n=0,2,4,6) Anionic Isomers

ZHANG Jian, ZHANG Ming-Yu, ZHAO Yuan-Yuan, CHEN Bao-Guo, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute ofTheoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2004-06-16 Online:2005-02-10 Published:2005-02-10

关键词: 稠合型硼烷, mno电子计数规则, DFT方法, 电子态, 稳定性

Abstract: Various isomers of [B20H18]n-(n=0,2,4,6) anions are investigated by using the DFT method at B3LYP/6-31G* level to obtain the optimized geometries and the order of stability. The optimized bond lengths are consistent with the available experimental values. The calculated vibrational frequencies are all real, so all of these isomers should be stable structures where [a2-B20H18]2-(3), [a2-B20H18]0(8) and [a2-B20H18]6-(9) predicted in this paper were not discovered. Moreover, the analyses on counting of skelet al bonding electrons show that isomers 1—7 obey the electronic requirement predicted by the mno rule, but isomers 8 and 9 are two exceptions.

Key words: Macropolyhedral boranes, Electron-counting mno rule, DFT method, Electronic state, Stability

中图分类号: 

TrendMD: