碱性条件下两种单环β-内酰胺抗生素开环反应机理的理论研究

Theoretical Study on the Ring-opening Reaction Mechanism of Two Monocycle-β-lactam Antibiotics under Basic Conditions

用AM1方法研究了两种单环 β 内酰胺抗生素在碱性条件下开环反应的微观机理 ,优化了反应物、过渡态及产物的几何构型 ,得到该反应正方向和逆方向的反应活化能 .

In this paper, the ring-opening reaction mechanism of two monocycle-β -lactam Antibiotics under basic conditions has been studied by AM1 program. The geometries of reactant, product and transition state have been calculated, t he activation energy of both the forward and reverse reactions also has been ob tained.