物理化学学报 >> 1995, Vol. 11 >> Issue (05): 465-467.doi: 10.3866/PKU.WHXB19950517

研究简报 上一篇    下一篇

2|4-二氯-5-硝基嘧啶甲胺化的ab initio研究

李松,袁越,王雄莉,焦克芳   

  1. 军事医学科学院毒物药物研究所|北京 100850
  • 收稿日期:1994-04-16 修回日期:1994-07-02 发布日期:1995-05-15
  • 通讯作者: 焦克芳

Ab initio Study on the Amination of Methylamne and 2,4-dichoro-5-nitropyrimidine

Li Song,Yuan Yue,Wang Xiong-Li,Jiao Ke-Fang   

  1. Institute of Pharmacology and Toxicology,Academy of Military Medical Science,Beijing 100850
  • Received:1994-04-16 Revised:1994-07-02 Published:1995-05-15
  • Contact: Jiao Ke-Fang

关键词: 静电势, HOMO, LUMO, 胺化反应

Abstract:

The methylamine and 2,4-dichoro-5-intropyreddine have been optimized by ab initio method at DZ basis function level. In the equilibrium geometry of reactant(Ⅰ),there are 28.6 ° degrees of dihedral angles between the pyrimidine plane and nitro group plane. The electrostatic potentials and molecular orbital properties for the reactant(Ⅰ)and methylamine are discussed too. It can be concluded that the 4 site of reactant(Ⅰ) is easier than the 2 site to proceed amination reaction. This conclusion is in good agreement with experiment results.

Key words: Electrostatic potentials, HOMO, LUMO, Amination