高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (1): 55.

• 研究论文 • 上一篇    下一篇

有机金属化合物中二级化学键的理论研究(Ⅴ)──二级化学键生成的分子力学研究

姜萍, 石静, 孙宏伟, 袁满雪, 赖城明   

  1. 南开大学化学系, 天津 300071
  • 收稿日期:1999-10-11 出版日期:2001-01-24 发布日期:2001-01-24
  • 通讯作者: 赖城明(1934年出生),男,教授,博士生导师,主要从事物理有机化学研究.
  • 基金资助:

    国家自然科学重点基金(批准号:29832050)资助

Theoretical Study on Secondary Chemical Bond in Organo-metallic Compounds(Ⅴ) Study on Formation of Secondary Chemical Bond by Molecular Mechanics Method

JIANG Ping, SHI Jing, SUN Hong-Wei, YUAN Man-Xue, LAI Cheng-Ming   

  1. Department of Chemistry, Nankai University, Tianjin 300071, China
  • Received:1999-10-11 Online:2001-01-24 Published:2001-01-24

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被引次数

4

摘要： 用分子力学方法对一些金属汞化合物进行了探讨和研究.通过与参考体系对比以及内旋转势垒计算的方式,说明了在诸如cis-ClHgCHCHCl(Ⅰ),o-C6H4HgCl2(Ⅵ),Cl_Hg_CH2_CH2_CN(Ⅶa),Cl_Hg_CH2_CH2_C6H5(Ⅺa)分子中,非相邻的Cl,Hg原子间存在着弱相互作用.

关键词: 二级化学键, 分子力学, 有机汞化合物

Abstract: In this paper, the steric energies of the following molecule pairs are discussed and compared by means of the molecular mechanics method, (1) cis- and trans-: ClHgCHCHCl(Ⅰ), ClHgCHCHHgCl(Ⅱ), ClCHCHCl(Ⅲ). The energy orders are Ecis-Ⅰ < Etrans-Ⅰ, Ecis-Ⅱ> Etrans-Ⅱ, Ecis-Ⅲ > Etrans-Ⅲ; (2) o- and m-: C6H4HgCl2(Ⅳ), C6H4Hg2Cl2(Ⅴ), C6H4Cl2(Ⅵ), the energy orders are Eo-Ⅳ < Em-Ⅳ, Em-Ⅴ > Eo-Ⅴ, Eo-Ⅵ > Em-Ⅵ. From the energy barriers of internal rotations of the following molecules, ClHgCH2CH2Y, Y=CN(Ⅶ), C6H5(ⅩⅠ), the energies of cis-molecules(Ⅶ, ⅩⅠ), are lower than those of trans-ones. The energies would be increased when we changed _Hg_Cl into _Cl or _CN. From above calculation, we concluded that there are secondary chemical bonds in such an organo-metallic compounds as cis-Ⅰ, o-Ⅳ, Ⅶa, ⅩⅠa. The formation of secondary bond can decrease the molecules energies.

Key words: Secondary bond, Molecular mechanics, Organomercurial compound

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