丁酸甲酯高温分解的过渡态理论研究(英文)

选取了丁酸甲酯高温分解的十三个反应路径中较为重要的两个反应:CH3OCO=CH3+CO2(R1)和CH3OCO=CH3O+CO(R2).使用密度泛函理论方法在B3LYP/TZVP基组水平上寻找了反应的过渡态,并且得到了两个反应的势能曲线.R1的势垒高度远远低于R2,同时R1的产物CH3和CO2拥有较低的能量,处于相对稳定的状态.因此,反应CH3OCO=CH3+CO2更容易发生.结论为丁酸甲酯的动力学模型研究提供了一定的理论依据.

Transition State Theory Study on Methyl Butanoate Decomposition Reaction

In this paper, two important reactions pathways of CH30CO = CH3 ＋ CO2 （ R1 ） and CH3OCO = CH30 ＋ CO （R2 ） in methyl butanoate pyrolysis reaction were studied by using density functional theory methods. Based on the calculated transition state and its reaction energy, the energetic profiles of these two reactions were obtained. As a result, the barrier height of R1 is much lower than R2, and the product of R1 have very low energy, which lead to a stable state. Therefore, CH3 and CO2 are more likely to be formed. Our study reviews that CH3CO = CH3 ＋ CO2 （R1） is the main reaction of the MB decomposition, and provides supports for studying the detailed kinetic mechanism for MB.