中文摘要：

用密度泛函（DFT）方法在B3LYP/6-311G（d,p）水平上对N-磷酰化氨基酸生成五配位磷酸羧酸混酐（IMCPA）反应中手性氨基酸残基侧链的立体化学效应进行了研究.模拟了氨基酸残基上羧基氧原子从磷酰基的不同侧面进攻磷原子从而形成不同构型五配位磷中间体的反应途径,探讨了IMCPA生成过程中的立体选择性.

英文摘要：

The stereochemical effect of the chiral amino acid residues on the formation of penta-coordinate phosphorus intermolecular mixed carboxylic-phosphoric anhydride （IMCPA） from N-phosphorylamino acids was studied with density functional theory （DbT） calculations at B3LYP/6-311G（d,p） level. The reaction pathways for the formation of penta-coordinate phosphorus intermediates with different configurations through the carboxyl oxygen on amino acid group attacking the phosphoryl group from different directions were simulated and the stereoselectivity in the formation of IMCPA was discussed.