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用MNDO方法对磷酰化组氨酸磷上酯交换反应侧链咪唑基所参与的六配位磷机理进行了研究.六配位磷中间体形成后,使咪唑基对面的异丙氧基反应活性提高.当磷上酯交换反应发生时,异丙氧基离去和另一分子醇进攻磷,从咪唑基的对面发生,在能量上和空间上都是有利的.六配位磷机理比较好地解释了咪唑的催化作用.
MNDO method was used to study the hexacoordination phosphorus mechanism involved in the side chain imidazolyl esterification of phosphorylated histidine phosphorus. After the formation of the hexacoordination phosphorus intermediate, the isopropoxy reaction on the opposite side of the imidazole group When the phosphorus on the transesterification reaction occurs, the isopropoxy leaving and another molecular attack phosphorus, the opposite from the imidazole group, both energy and space are beneficial .Comparison of hexavalent phosphorus mechanism Well explained the catalytic effect of imidazole.