摘要
运用ＭＯＰＡＣ程序中ＡＭ１方法模拟了三种单环β-内酰胺抗生素分子与ＯＨ－的反应过程，得到了可行性机理．研究结果表明，在反应过程中活性四员环上出现了电荷迁移，酰胺键上的Ｎ原子上的负电荷逐渐增多，Ｃ原子所带正电荷亦相应增多，有利于亲核反应的进行．通过计算反应活化能，发现三种物质的活化能都比较小，说明在碱性条件下有利于该反应的进行．同时研究还发现反应的活化能与反应物的活性有一定的联系：当反应活化能越小，分子的生物活性越强．
The reaction of three monocycle-β-lactam and OH- have been studied by the method of AM1 in MOPAC program. The available mechanism has been obtained. Calculation results show that there is charge transfer in the active four-numbered cycle during reaction, both the negative charge of N atom and the positive charge of C atom on acyl-amine bond increase, it is useful to nuclephilic auction. By calculating active energy, it has been learned that the active energy of three compounds is small, which is indicated that it is profitable for the reaction in base condition. At the same time, the certain relationship between the active energy and the activity of compounds has been shown:the smaller the active energy, the stronger the organism activity of compounds.
基金
四川省青年科学基金
