Thana MaihomSaowapak ChoomwattanaBundet BoekfaPiti TreesukolKasetsart UniversityMahidol University2018-12-212019-03-142018-12-212019-03-142017-07-01Monatshefte fur Chemie. Vol.148, No.7 (2017), 1277-1284002692472-s2.0-85020095542https://repository.li.mahidol.ac.th/handle/123456789/42222© 2017, Springer-Verlag Wien. 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 BF3coordination 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−1on BF3–MnO4−, and 147.08 and 134.87 kJ mol−1on MnO4−. These results demonstrate that the BF3coordinated to the MnO4−material can enhance the overall conversion of ethylene to ethylene glycol. Molecular orbital analysis provides more understanding regarding the role of BF3in this reaction.Mahidol UniversityChemistryArticleSCOPUS10.1007/s00706-017-1964-2