Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (01): 27-32.doi: 10.3866/PKU.WHXB19920107

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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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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