尿素法合成2-咪唑啉酮可以在常压下进行,而以水作溶剂可以显著提高2-咪唑啉酮的产率.本文采用第一原理密度泛函理论(DFT)计算方法对水在反应中的催化作用进行了研究.对有水以及无水条件下反应的路径及反应活化能的对比研究分析表明,无论是生成中间体还是生成产物的过程,水在反应系统中都不仅是作溶剂,它还能起到帮助质子转移,显著降低反应的活化能的作用. The synthesis of 2-imidazolidinone by urea method can be carried out under normal pressure, but the yield of 2-imidazolidinone can be significantly increased by using water as solvent.First-principles density functional theory (DFT) In water and anhydrous conditions of the reaction pathway and the reaction activation energy of the comparative study showed that no matter is the formation of intermediates or product of the process, the water in the reaction system is not only as a solvent , It can also play a role in helping proton transfer, significantly reducing the activation energy of the reaction.