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  

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

作　　者：姜萍[1] 石静[1] 孙宏伟[1] 袁满雪[1] 赖城明[1] 

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》2001年第1期55-58,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学重点基金 !(批准号 :2 9832 0 5 0 )资助

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-Cl Hg CHCHCl( ) ,o-C6 H4Hg Cl2 ( ) ,Cl_ Hg _ CH2 _ CH2 _ CN ( a) ,Cl_ Hg_ CH2 _ CH2 _ C6 H5 ( a)分子中 ,非相邻的 Cl,Hg原子间存在着弱相互作用 .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 E_cis-Ⅰ < E_trans-Ⅰ, E_cis-Ⅱ> E_trans-Ⅱ, E_cis-Ⅲ > E_trans-Ⅲ; (2) o- and m-: C_6H_4HgCl_2(Ⅳ), C_6H_4Hg_2Cl_2(Ⅴ), C_6H_4Cl_2(Ⅵ), the energy orders are E_o-Ⅳ < E_m-Ⅳ, E_m-Ⅴ > E_o-Ⅴ, E_o-Ⅵ > E_m-Ⅵ. From the energy barriers of internal rotations of the following molecules, Cl_Hg_CH_2_CH_2_Y, Y=_CN(Ⅶ), _C_6H_5(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.

关 键 词：二级化学键 分子力学 有机汞化合物 

分 类 号：O627.23[理学—有机化学] O641.1[理学—化学]