高等学校化学学报

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (9): 815.

• 研究论文 • 上一篇    下一篇

气相卤化亚铜的电子结构与化学键(Ⅰ)—单体与三聚物

刘玉生1, 吴国是1, 廖沐真1, 徐光宪2   

  1. 1. 清华大学化学与化工系;
    2. 北京大学化学系
  • 收稿日期:1985-04-19 出版日期:1986-09-24 发布日期:1986-09-24

Electronic Structures and Chemical Bondings of Gaseous Cuprous Halides (Ⅰ)—Monomers and Trimers

Liu Yusheng1, Wu Guoshi1, Liao Muzhen1, Xu Guangxian2   

  1. 1 .Department of Chemistry and Chemical Engineering, Tsing-Hua University, Beijing;
    2. Department of Chemistry, Pekinq University, Beijing
  • Received:1985-04-19 Online:1986-09-24 Published:1986-09-24

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摘要： 本文用CNDO/2方法计算了气相卤化亚铜单体与三聚物的电子结构,认为CuX和(CuX)3均以共价键结合。单体的结构式为Cu=X,其中有一个共价键和一个配键,三聚体的结构式为,其中有共价σ键、σ配键和大π配键。X→Cu配键使铜带负电荷而卤素带正电荷。

Abstract: The electronic structures of cuprous halide monomers and trimers have been calculated by CNDO/2 method.It was found that both CuXand Cu3X3(X=Cl,Br,I) are essentially covalent molecules.The structural formulas for the monomers and trimers may be represented as follows.The covalences of Cu in Cu3X3 and CuXare 5 and 3 respectively,while the covalence of Cl,Br or Iis 1.Although the electronegativies of the halogen atoms are greater than that of Cu atom,the net charges on Cu of both Cu3X3 and CuXare negative and that on the halogen atoms are positive,because of the presence of the dative bond X→Cu,which transfers electrons from the halogen to the copper atom.

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