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。
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