物理化学学报 >> 1987, Vol. 3 >> Issue (01): 48-54.doi: 10.3866/PKU.WHXB19870109

研究论文 上一篇    下一篇

3d金属开环夹心化合物的电子结构

郭纯孝; 刘举正   

  1. 吉林大学化学系理论化学研究所
  • 收稿日期:1985-09-18 修回日期:1986-04-13 发布日期:1987-02-15

ELECTRON STRUCTURE OF OPEN-RING SANDWICH COMPOUNDS OF 3d METAL

Guo Chunxiao; Liu Juzheng   

  1. Department of Chemist; Institute of Theoritical Chemistry; Jilin; University; Changchun
  • Received:1985-09-18 Revised:1986-04-13 Published:1987-02-15

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摘要： 本文用EHMO方法研究了3d金属开环夹心化合物的电子结构。计算得到了它们的基态性质。Ti,V,Cr,Fe的理论构象角分别为90°, 90°, 83°和60°, 同实验测定值符合得相当好。并讨论了开环夹心化合物的δ键和构型稳定性的关系。

Abstract: Open-ring pentadienyl sandwich compounds of 3d metal have been investigated by EHMO method in detail. Some properties of gound state for these compounds are obtained. The calculated conformation angles for Ti, V, Cr, Fe are 90°, 90°, 83°, 60°respectively, All these are well in agreement with the values got from the ex- periment.
A further discussion has been made on dependence of the stabilities of dif- ferent geometric configuration of open-ring sandwich compounds upon the δ-bond.