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.

• 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。