【摘要】 根据实验数据分析,指出在芳基取代烷基汞分子中存在着Hg的空6p_x轨道与苯环共轭π键形成的弱二级化学键。应用分子力学以及MNDO方法对分子进行计算,从理论上证明了上述结论的正确性。更多还原

【Abstract】 According to the experimental material, by Kiefer et al. , in order to further discuss the speciality of chemical bond in molecule 3-(p-methoxyphenyl )-2-methyl-2-methoxypropyl mercuric chloride, we have used molecular mechanics method to study the conformation and MNDO semi-empirical molecular orbital method to calculate the electronic structure. The results indicate that in this molecule there is a secondary bonding which consists of conjugated π orbital of benzene ring with the empty 6px orbital of Hg atom.更多还原