【摘要】 用量子化学从头计算方法（ Gaussian 94W， RHF/LANL2DZ）对钯 ?与蛋氨酸以及二肽 AcMet Gly形成的配合物 [Pd(S,N,O AcMet Gly)(H2O)]＋进行了结构优化，得到了稳定的构象。计算结果表明，当肽键中的羰基氧与钯 ?配位之后，羰基碳所带的正电荷增加了 28.3％，使它极易受到亲核试剂（溶剂水）的进攻而使肽键发生断裂，这为钯 ?配合物水解切割小肽的外部水进攻机理提供了理论依据。更多还原

【Abstract】 Palladium? complexes with Met and AcMet-Gly are geometry optimized by ab initio calculation (Gaussian 94W, RHF/LANL2DZ) and stable conformations are obtained. It is revealed that there is a 28.3％ increase in the positive charge on carbonyl C after the coordination of the peptide carbonyl to Pd? , which makes it easy for the nucleophile (solvent water) to attack and cleave the peptide bond. This provides theoretical foundation for the outer water attack mechanism of the hydrolytic cleavage of small peptides by Pd? complex.更多还原