苯及其氮取代体系的电子结构和性质比较  

Comparison of electronic structures and properties for Benzene and its nitrogen substituted compounds

作　　者：杨树国[1] 

机构地区：[1]长春工程学院学工处,长春130012

出　　处：《长春工程学院学报（自然科学版）》2003年第4期14-16,共3页Journal of Changchun Institute of Technology：Natural Sciences Edition

摘　　要：采用量子化学计算方法讨论了苯及其吡啶、哒嗪、嘧啶、吡嗪 5个分子的几何构型、稳定性和前线分子轨道。得到氮取代使前线分子轨道组成发生变化 ,轨道能级差减小 ,反应活性增加的结果。Based on quantum chemistry calculative methods,the geometric structure,stability and frontier molecular orbital of benzene,pyridine,pyridazine,pyrimidine and pyrazine are discussed in this paper. Calculation result indicates that the substitution by nitrogen can change the component of the frontier molecular orbital,reduce the orbital energy level,and increase the reaction activity.

关 键 词：杂环化合物 量子化学计算 电子结构 

分 类 号：O641[理学—物理化学]