摘要
在M06-2X/6-31G(d,p)水平下研究了乙烯与XH_2CCOOOH(X=H,F,CH_3)环氧化反应的反应机理。经计算得到反应H_2C=CH_2+XH_2CCOOOH→H_2COCH_2+XH_2CCOOH的吉布斯自由能的改变值△G298依次为-229.6、-220.5、-216.1 kJ/mol,热力学数据表明,反应是可能的。整个反应所需的能垒值表明其在动力学上也是可行的。反应所需的能量随底物的变化次序为94.8 k J/mol(CH3COOOH)<103.4 kJ/mol(CH2FCOOOH)<112.6 k J/mol(CH3CH2COOOH),表明取代基X为供电基时,反应所需的能垒最高。
The reaction mechanism of Ethylene and XH2CCOOH（X=H, CH3,F） epoxidation reaction has been investigated at the M06-2X/6-31G（d, p） level. The change of Gibbs free energy for the reaction H2C=CH2＋ XH2CCOOOH → H2COCH2＋ XH2CCOOH（X = H, F, CH3） were-229.6,-220.5,-216.1 kJ·mol^-1 by computation. Thermodynamic data indicated that the reaction is possible.The energy barrier for the whole reaction showed that the reaction is feasible in kinetics. The energy for the reaction of substrates increase along 94.8 kJ·mol^-1（CH3COOOH） 103.4 kJ·mol^-1（CH2FCOOOH） 112.6 kJ·mol^-1（CH3CH2COOOH）. The reaction is difficult to carry out when X is a electron-donating group.
出处
《山西大同大学学报（自然科学版）》
2017年第4期32-34,42,共4页
Journal of Shanxi Datong University(Natural Science Edition)
关键词
过氧乙酸
乙烯
环氧化
能垒
peroxyacetic acid
ethylene
epoxidation
energy barrier
