引用本文:
张英, 周家驹, 李恩惠, 韦统师, 王云普, 许志宏. 应用有机结构数据库系统研究钼簇合物的键价规律[J]. 物理化学学报,
1992, 8(01): 27-32.
doi:
10.3866/PKU.WHXB19920107
Citation: Zhang Ying, Zhou Jia-Ju, Li En-Hui, Wei Tong-Shi, Wang Yun-Pu, Xu Zhi-Hong. Systematical Research on the Bond Valences of Molybdenum Cluster Compounds with Cambridge Structural Database[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 27-32. doi: 10.3866/PKU.WHXB19920107
Citation: Zhang Ying, Zhou Jia-Ju, Li En-Hui, Wei Tong-Shi, Wang Yun-Pu, Xu Zhi-Hong. Systematical Research on the Bond Valences of Molybdenum Cluster Compounds with Cambridge Structural Database[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 27-32. doi: 10.3866/PKU.WHXB19920107
应用有机结构数据库系统研究钼簇合物的键价规律
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。
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关键词:
- 键价规律; 钼簇合物
English
Systematical Research on the Bond Valences of Molybdenum Cluster Compounds with Cambridge Structural Database
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...
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...
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Key words:
- Bond valence; Molybdenum cluster
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