The methylamine and 2,4-dichoro-5-intropyreddine have been optbozed byab 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 groupplane. The electrostatic potentials and molecular orbital properties for the reactant(Ⅰ)and methylalnine are discussed too. It can be concluded that the 4 site of reactant(Ⅰ) iseasier than the 2 site to proceed talnation reaction. This conclusion is in good agreementwith expered results.
