CAJ | 학술논문

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.
이용반경험AM1방법연구취대방경적분자궤도화전하분포.근거계산결과,가이흔호지판단취대기진입적위치,대지도분계방경적합성유중요적이론의의.
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.