Fe原子活化乙烷的微观反应机理

Reaction mechanism investigation of the activation of ethane via iron atom catalysis

本文采用密度泛函理论B3LYP方法在6-311++G(d,p)基组水平上研究了Fe原子催化乙烷反应的微观反应机理,优化了反应过程中各反应物、中间体、过渡态和产物的构型,并在同一水平上计算了反应中各驻点的振动频率,运用自然键轨道理论(NBO)方法分析了各物质的成键情况和轨道间相互作用。Fe原子对乙烷的活化过程可分为C-C键活化及C-H键活化,分别释放出CH4和H2。

The reaction mechanism of the activation of ethane via iron atom catalysis has been investigated by DFF method at 6-311 ＋ ＋ G（d, p） basis set. The geometries and vibration frequencies of reactants, intermediates, transition states and products have been calculated. In addition, the bonding circumstances and orbital interactions have been analyzed by NBO. The activation process can be divided into C-C bond activation and C-H bond activation, and CH4and H2have been released respectivetly.