金属有机化合物中二级化学键的理论研究(Ⅱ) ——苯环共轭π键与Hg形成的二级化学键  

Theoretical Study on Secondary Bond in Organo-metallic Compound (Ⅱ)——Secondary Bonding Between Conjugated Bond of Benzene Ring and Hg

作　　者：赖城明[1] 唐珺[1] 袁满雪[1] 骆辉红 

机构地区：[1]南开大学化学系,天津300071

出　　处：《高等学校化学学报》1995年第7期1044-1046,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

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。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.

关 键 词：二级化学键 分子力学 MNDO 汞 苯环共轭π键 

分 类 号：O627[理学—有机化学] O641.2[理学—化学]