高等学校化学学报

高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (10): 930.

• 研究论文 • 上一篇    下一篇

固氮酶Fe-Mo辅基模拟物Fe-Mo-S原子簇成键轨道的波函数图形分析

郭纯孝1, 沈尔中2   

  1. 1. 吉林大学化学系;
    2. 吉林大学理化所
  • 收稿日期:1984-04-07 出版日期:1985-10-23 发布日期:1985-10-23

The Map Analysis of Bonding orbital Wave Function of Fe-Mo-S Cluster the Analogue of the Nitrogenase Fe-Mo-Cofactor

Guo Chunxiao1, Shen Erzhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1984-04-07 Online:1985-10-23 Published:1985-10-23

PDF (PC)

摘要： 本文利用自编波函数绘图程序JDPLOT绘制了固氮酶Fe—Mo辅基模拟物Fe—Mo—S原子簇中FeS2Mo四元环的成键轨道的波函数等值图和立体电子密度轮廓图,分析了Fe—Mo间的成键轨道的性质,进一步证实了Fe—Mo之间存在着较强的金属——金属键。

Abstract: In this paper, using the program JDPLOTfor drawing wave function, which is made by ourself,we have drawn the isovalue maps and electronic density contour maps of bonding orbital wave function of four element ring FeS2,Mo of Fe-Mo-Scluster (the analogue of the nitrogenase) and analyzed the property of the bonding orbitals between Fe and Mo atoms. The existence of comparatively strong metal-metal bond between Fe and Mo atoms was further verified.

TrendMD: