摘要
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。
Using the Density Functional Theory （DFT）, the reaction mechanism of the acid-catalyzed transesterification reaction between a model oleic acid glyceride, and methanol or ethanol was investigated. The finding of the tetrahedral transition stated by employing the TS procedure has not been reported yet. In the triglyceride, the issue of which to react t＇u-st among the three ester bonds was studied. The previous reports showed that the center ester bond was followed by the outside ester bond resulting in the transesterification reaction. However, this result was questioned by our research, suggesting that the transesterification of the outside ester bond is the most favorable process. Furthermore, the differences between methanol and ethanol were also studied from the view of the degree of bond formation, breaking and the activation of energy.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第1期73-78,共6页
Computers and Applied Chemistry
基金
Supported by National Natural Science Foundation of China(21306063)
the Natural Science Foundation of Jiangsu Province(BK20130123)~~
关键词
生物柴油
酯交换反应
酸催化
密度泛函理论
福井函数
biodiesel
transestedfication
acid catalysis
density functional theory （DFT）
Fukui function
