有机金属化合物中二级化学键的理论研究 (Ⅵ)——二级化学键生成的半经验分子轨道 (MOPAC)方法的研究  

THEORETICAL STUDY ON SECONDARY CHEMICAL BOND IN ORGANO METALLIC COMPOUNDS(Ⅵ)——STUDY ON FORMATION OF SECONDARY CHEMICAL BOND BY SEMI EMPIRICAL MOLECULAR ORBITAL(MOPAC) 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：《南开大学学报（自然科学版）》1999年第4期58-62,共5页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：国家教育部博士点基金!( 96 0 0 5 5 1 3)

摘　　要：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。In this paper, the total energy and the final heat of formation of some organomercurial compounds were discussed and compared by means of the semi empirical molecular orbital (MOPAC) method. From the energy barriers of internal rotations of some molecules which contain Ph and CN , the initial conformations and the conformations which were in the energy valley were calculated and discussed. The total energy and the final heat of formation of the initial conformations of Ⅶ a and Ⅺ a were lower than those of the other two molecules respectively owing to the secondary chemical bond was formed.

关 键 词：二级化学键 半经验分子轨道 有机金属化合物 

分 类 号：O627[理学—有机化学]