CAJ | 학술논문

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)，0-C6H4HgCl2(Ⅳ)，Cl－Hg－CH2－CH2－CN(Ⅶa)，Cl－Hg－CH2－CH2－CeH5(XI a)分子中，非相邻的Cl，Hg原子间存在着弱相互作用.
용분자역학방법대일사금속홍화합물진행료탐토화연구.통과여삼고체계대비이급내선전세루계산적방식，설명료재제여cis-ClHgCHCHCl(Ⅰ)，0-C6H4HgCl2(Ⅳ)，Cl－Hg－CH2－CH2－CN(Ⅶa)，Cl－Hg－CH2－CH2－CeH5(XI a)분자중，비상린적Cl，Hg원자간존재착약상호작용.
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,Cl－Hg－CH2－CH2－Y,Y=－CN(Ⅶ),－C6H5(Ⅺ),the energies of cis-molecules (Ⅱ,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.