Comparison of electronic structures and properties for Benzene and its nitrogen substituted compounds
YANG Shu-guo (Changchun Institute of Technology,Changchun 130012,China)
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.
【CateGory Index】： O621.13