应用半经验分子轨道(MOPAC7.0软件包中的AM1和PM3)方法,对一些有机金属汞化合物进行了探讨和研究.通过总能量和生成热的比较可知,由于分子内的二级化学键的生成,分子cis-ClHgCHCHCl和o-C6H4HgCl2的能量较低,更稳定.对于含Ph和CN基团的一系列有机汞化合物,通过计算其内旋转能垒中的初始构象和能谷构象可知,由于Hg与Ph和CN之间的二级化学键的生成,其初始构象更趋稳定 Some organometallic mercury compounds were explored and studied by means of semi-empirical molecular orbital (AM1 and PM3 in MOPAC7.0 software package) .According to the comparison between total energy and heat of formation, due to the formation of intramolecular secondary chemical bonds , The energy of the molecules cis-ClHgCHCHCl and o-C6H4HgCl2 is lower and more stable.For a series of organic mercury compounds containing Ph and CN groups, by calculating the initial conformation and the energy conformation in the internal rotation barrier, we can see that Hg With the formation of secondary chemical bonds between Ph and CN, the initial conformation is more stable