On the basis of our previous experimental results, the ring-opening hydrolysis reaction mechanisms of two kinds of N-alkylmaleimide dimers without or with the assistance of one and two water molecules have been theoretically investigated in detail. All possible geometries were optimized using the B3LYP/6-311+G(d,p) // B3LYP/6-31+G(d) method in the gas phase and ethanol solution. Calculated results show that every pathway is a four-step hydrolytic degradation process and every step could occur in a concerted way, instead of previously suggested asynchronous stepwise mechanism. Extra H₂O or ethanol could act as carriers of proton. The results are consistent with experimental observations.

根据我们先前的实验结果，在理论上详细研究了两种不带有或带有一个和两个水分子的N-烷基马来酰亚胺二聚体的开环水解反应机理。在气相和乙醇溶液中，使用B3LYP / 6-311 + G（d，p）// B3LYP / 6-31 + G（d）方法优化了所有可能的几何形状。计算结果表明，每个途径都是一个四步水解降解过程，每个步骤都可以协同发生，而不是先前提出的异步逐步机制。额外的H ₂ O或乙醇可能充当质子的载体。结果与实验观察结果一致。