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采用密度泛函理论(DFT),本文对模型油酸甘油酯和甲醇、乙醇的酸催化酯交换反应机理进行研究。采用TS过程发现四面体过渡态,这在脂肪酸甘油酯中尚未见报道。对甘油三酯酯键优先发生反应这一问题,前期报道表明中间位酯键比端位酯键优先发生酯交换反应。但是,我们的理论研究却于此不同,认为端位酯键的酯交换过程是最有利的过程。并且我们采用更为有效的研究方法。此外,从键的形成与断裂以及活化能的角度研究甲醇和乙醇之间的反应差异。
Density functional theory (DFT) was used to study the acid-catalyzed transesterification of oleic acid glycerides with methanol and ethanol. The tetrahedral transition state was discovered using the TS process, which has not been reported in fatty acid glycerides. The problem of giving priority to the esterification of the triglyceride ester is reported in the previous reports that the ester bond is more preferentially transesterified than the terminal ester bond. However, our theoretical research is different here, and it is considered that the transesterification of the terminal ester bond is the most favorable one. And we use more effective research methods. In addition, the reaction differences between methanol and ethanol are studied from the viewpoint of bond formation and cleavage and activation energy.