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In this paper, the MP2 and B3LYP methods were used to a theoretical study of the oxidation reaction of two organic compounds . To find the transition state of the reaction , were optimized reactants, transition state, intermediates and product geometry and calculate the reaction barrier . In this thesis, are as follows : ( 1 ) using the MP2 method study the A phthalocyanine amine - H 2 0 2 oxidation of ethylene preparation of ethylene oxide reaction mechanism . The results show that : the absence of the participation of water , the reaction needs to be completed by a four-membered ring transition state , the reaction barrier very difficult at room temperature ; participation of water , the assistance of the water molecules , the reaction can be carried through a six-membered ring transition The state of completion , the reaction barrier lower , at room temperature the reaction easily . The study Ti/Si0 2 ( 2) B3LPY as catalysts , the reaction mechanism of H 2 0 2 oxidation of benzyl alcohol system take benzaldehyde . The results show that : the hydrogen peroxide direct oxidation of benzyl alcohol , the reaction barrier is high and difficult to carry out , at room temperature ; only water involved in the reaction , the reaction is the potential barrier is still very high and difficult to carry out , at room temperature ; Ti (OH) < sub> 4 catalyst , chemical adsorption , and oxidation reaction occurs , reaction barrier for 95.5kJ/mlo , the easy reaction at room temperature ; Ti/Si0 2 as a catalyst when carrier Si0 2 added , the reaction barrier and reduce the reaction at room temperature easily ; 80 ° C , in a polar solvent , the reaction can occur .
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