取代芳烃的AM1方法研究  

Studies on Substituted Aromatic Hydrocarbons Using AM1 Method

作　　者：蒋启军[1] 蒋成[2] 

机构地区：[1]孝感学院化学系,湖北孝感432000 [2]孝感学院计算机科学系,湖北孝感432000

出　　处：《孝感学院学报》2006年第3期39-43,共5页JOURNAL OF XIAOGAN UNIVERSITY

摘　　要：利用半经验AM1方法研究取代芳烃的分子轨道和电荷分布。根据计算结果,可以很好地判断取代基进入的位置,对指导苯系芳烃的合成有重要的理论意义。The molecular orbitals and charge distribution of aromatic hydrocarbons have been studied by using AM1 method in the article. The calculation results show that the entering position of substituting group can be identified well by the method. It has important theoretical meaning to guide the synthesis of aromatic hydrocarbons of benzene series.

关 键 词：AM1方法 电荷分布 亲电取代 

分 类 号：O625.1[理学—有机化学]