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Citation: Li Song, Yuan Yue, Wang Xiong-Li, Jiao Ke-Fang. Ab initio Study on the Amination of Methylamne and 2,4-dichoro-5-nitropyrimidine[J]. Acta Physico-Chimica Sinica, ;1995, 11(05): 465-467. doi: 10.3866/PKU.WHXB19950517 shu

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

1.
Institute of Pharmacology and Toxicology,Academy of Military Medical Science,Beijing 100850

Received Date: 16 April 1994
Available Online: 15 May 1995

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 od agreement with experiment results.
- Electrostatic potentials,
- HOMO,
- LUMO,
- Amination
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