物理化学学报 >> 1992, Vol. 8 >> Issue (01): 27-32.doi: 10.3866/PKU.WHXB19920107

研究论文 上一篇    下一篇

应用有机结构数据库系统研究钼簇合物的键价规律

张英; 周家驹; 李恩惠; 韦统师; 王云普; 许志宏   

  1. 西北师范大学化学系，兰州 730070；中国科学院计算机化学开放实验室，北京 100080
  • 收稿日期:1990-06-28 修回日期:1990-12-16 发布日期:1992-02-15
  • 通讯作者: 张英

Systematical Research on the Bond Valences of Molybdenum Cluster Compounds with Cambridge Structural Database

Zhang Ying; Zhou Jia-Ju; Li En-Hui; Wei Tong-Shi; Wang Yun-Pu; Xu Zhi-Hong   

  1. The Department of Chemsitry, Northwestern Normal University, Lanzhou 730070; Laboratory of Computer Chemistry of Chinese Academy Sciences, P.O.Box 353, Beijing 100080
  • Received:1990-06-28 Revised:1990-12-16 Published:1992-02-15
  • Contact: Zhang Ying

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摘要： 本文基于有机结构数据库CSD中簇合物的大量信息, 依靠计算机检索、图形显示和运算功能, 系统分析了449个钼簇合物的价电子总数和Mo-Mo键的键价, 键长, 提出钼簇合物的价电子Counting规则和Mo-Mo键的总键价计算修正公式, 总结出Mo-Mo键的键价、健长等。

关键词: 键价规律, 钼簇合物

Abstract: Based on the structural information on 449 molybdenum cluster compounds in CSD (Cambridge Stuctural Database), the sum of valence electrons of molybdenum clusers, the average bond valences of Mo-Mo and the average bond lengths of Mo-Mo have been calculated. The current method uses the functions of retrieval, molecular plots and statistics in CSD. It is suggested that the valence electron counting rule ofmolybdenum cluster compouds is:
The sum of valence electrons of molybdenum cluster(k)+the sum of bond
valences for Mo-Mo×2=18×n-2×ΣΔ_i
and the sum of bond valence for Mo-Mo can be counted by using the formula:
v=(18×n-k)/2-ΣΔ_i
the geometry...

Key words: Bond valence, Molybdenum cluster