高等学校化学学报 ›› 1983, Vol. 4 ›› Issue (4): 487.

• 论文 • 上一篇    下一篇

Xα多重散射理论对某些模型生物分子的应用

祝继康1, 潘毓刚2   

  1. 1. 中国科学院安徽光学精密机械研究所;
    2. 美国波斯顿学院化学系
  • 收稿日期:1982-02-19 出版日期:1983-08-24 发布日期:1983-08-24

A SCF-Xα-SW STUDY OF SOME MODEL BIOLOGICAL COMPLEXES

Zhu Ji-Kang1, Pan Yuh-Kang2   

  1. 1. Anhui Institute of Optics and Fine Mechanics, Academia Sinica, Hefei;
    2. Dept. of Chemistry, Boston Collge, Chestnut Hill, MA. U.S.A.
  • Received:1982-02-19 Online:1983-08-24 Published:1983-08-24

摘要: 研究了三种金属(Be、Mg、Zn)对生物体的不同作用。计算了[(C2H2X2)2Me]n型金属生物模型分子(n为分子的电荷数)。讨论了不同金属的络合物能级结构以及三种金属含硫络合物中各金属原子的电荷等。

Abstract: The different roles of the three metal atoms in biology have been studied preliminarily. The model complexes [(C2H2X2)2Me]n with central atom Me=Be, Mg, Zn, liganding atoms X = O,S and the charges of the complexes n=+2,0,-2 are studied by SCF-Xα-SW method. The results show that the complexes with different metals have different structures of one-electron eigenvalue and eigenfunctions. The complexes with central atoms Be have highest density of states, highest electron negativity and widely spreaded molecular orbitals nearby Fermi energy levels. The charges of the three metal atoms in the complexes with liganding atoms X=S are quite different. The charges of Mg are biggest, the charges of Be medium, Zn nearly zero. Probably it hints some relation between diffrent roles of the three metal atoms in skin and different charges of the atoms in the sulfur complexes.

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