2|4-二氯-5-硝基嘧啶甲胺化的ab initio研究

2，4-二氯-5-硝基嘧啶的甲胺化反应是制备鸟嘌呤衍生物中间体的重要反应1]，实验发现该反应主要有三种产物：究竟哪种产物占优势？主要由反应物（Ⅰ）和甲胺分子的电子结构性质决定，本文对反应物（Ⅰ）和甲胺的电子结构性质进行了abinitio研究．采用RHF能量梯度法，在DZ基组水平上对反应物（Ⅰ）和甲胺分子进行全分子几何优化，梯度模收敛指标控制为0刀003·对得到的平衡几何进行市居数分析和静电势研究．计算采用Tulbomole程序［到在SGI图形工作站上完成．反应物（I）分子的平衡几何如图1所示．从优化后的结构可知，硝基和南吠环不在…

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

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.