Theoretical Study On The Oxidation Reaction Mechanism Of Two Organic Compounds

MP2 and B3LYP calculations were carried out to theoretical study on the effect of epoxidation reaction and the oxidation reaction of benzyl alcohol. The optimal structures of reactants, transition states and products were obtained. Our investigation can be divided in two parts:(1) Theoretical study on the epoxidation reaction mechanism between ethene, formamide and H₂O₂ was carried out using MP2 methods. The calculation results show that the high reaction barriers exist for the pathways where no water molecule involves, whereas for the pathways in which a water molecule involves, the low reaction barriers were found because of the formation of the six-membered ring transition state structures, indicating that both the water molecule and the six-membered ring transition state structure play a very important role in the epoxidation reaction between ethene, formamide and H₂O₂.(2) Theoretical study on the oxidation reaction mechanism between benzyl alcohol and H₂O₂ was carried out using B3LYP methods. The calculation results show that the high reaction barriers exist for the pathways when oxidation benzyl alcohol with H₂O₂ The the high reaction barriers also exist in the oxidation of benzyl alcohol for the pathways in which a water molecule involves, whereas for the pathways in which Ti/SiO₂ as catalyzer, the low reaction barriers were found. First it take place chemic adsorption, then benzyl alcohol being...