高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (9): 1145.

• 论文 • 上一篇    下一篇

[Cr2CoO(O2CCH3)6Py3]·Py簇合物的分子结构和电子结构

余秀芬, 蒋亚琪, 李俊篯   

  1. 中国科学院福州结构化学开放实验室, 福州大学化学系, 福州, 350002
  • 收稿日期:1990-06-19 出版日期:1991-09-24 发布日期:1991-09-24
  • 通讯作者: 余秀芬

The Molecular and Electronic Structure of Cluster Compound [Cr2CoO(O2CCH3)6Py3] ·Py

Yu Xiu-fen, Jiang Ya-qi, Li Jun-qian   

  1. Fuzhou Open Laboratory of Structural Chemistry, Academia Sinica, Department of Cliemistry, Fuzhou University, 350002
  • Received:1990-06-19 Online:1991-09-24 Published:1991-09-24

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摘要： 合成并测定了标题化合物的分子结构,Cc空间群,a=2.1933(2)nm,b=1.2447(3)nm,c=1.5912(5)nm,β=117.02(2)°,V=3.8679nm3,Z=4,最后根据I>3G(I)的2849个独立衍射点的强度数据,把结构精修到R=0.036.在晶体结构测定基础上进行了EHMO计算,以研究其簇骼成键性质,结果表明,该分子虽不存在金属-金属键,但M与μ3-O之间除了σ键外,还存在四中心d-ρπ键,它是该类化合物稳定的主要因素。

关键词: 簇合物, 分子结构, 电子结构

Abstract: The titled compound was prepared and its molecular structure was determined. Space group Cc, a=2. 1933(2) nm, 6=1. 2447(3) nm, c=1. 5912(5) nm, β=117. 02(2), K=3. 8679 nm3, Z=4, Dc=1. 46 g/cm3, and R=0. 036 for 2849 reflections with I>3σ(I). To study the bonding character of the skeleton its electronic structure was calculated by EHMO method. The results indicate that although there is not M-M bond, it is important for molecular stability to form four-centre d-pπ bond beween M and μ3-O besides a bond.

Key words: Cluster, Molecular structure, Electronic structure

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