Abstract
The mechanism of ethylene oxidation to ethylene glycol on the permanganate material has been investigated by density functional theory with the M06-L functionals. Effect of the BF3 coordination to the MnO4 − on the mechanism has been examined in details. The initial step is the activation of ethylene C=C bond via the [3+2] electrocyclic addition. The calculated reaction barrier of this step on MnO4 − material (53.67 kJ mol−1) is decreased significantly with the presence of BF3 (32.37 kJ mol−1). In the next step of cyclic intermediate hydration to ethylene glycol, the activation energies for the first and second hydrations are 136.14 and 93.03 kJ mol−1 on BF3–MnO4 −, and 147.08 and 134.87 kJ mol−1 on MnO4 −. These results demonstrate that the BF3 coordinated to the MnO4 − material can enhance the overall conversion of ethylene to ethylene glycol. Molecular orbital analysis provides more understanding regarding the role of BF3 in this reaction.
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