Publication: Theoretical mechanistic study of the ethylene oxidation over permanganate: effect of BF<inf>3</inf>Lewis acid
| dc.contributor.author | Thana Maihom | en_US |
| dc.contributor.author | Saowapak Choomwattana | en_US |
| dc.contributor.author | Bundet Boekfa | en_US |
| dc.contributor.author | Piti Treesukol | en_US |
| dc.contributor.other | Kasetsart University | en_US |
| dc.contributor.other | Mahidol University | en_US |
| dc.date.accessioned | 2018-12-21T07:10:43Z | |
| dc.date.accessioned | 2019-03-14T08:03:16Z | |
| dc.date.available | 2018-12-21T07:10:43Z | |
| dc.date.available | 2019-03-14T08:03:16Z | |
| dc.date.issued | 2017-07-01 | en_US |
| dc.description.abstract | © 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. | en_US |
| dc.identifier.citation | Monatshefte fur Chemie. Vol.148, No.7 (2017), 1277-1284 | en_US |
| dc.identifier.doi | 10.1007/s00706-017-1964-2 | en_US |
| dc.identifier.issn | 00269247 | en_US |
| dc.identifier.other | 2-s2.0-85020095542 | en_US |
| dc.identifier.uri | https://repository.li.mahidol.ac.th/handle/123456789/42222 | |
| dc.rights | Mahidol University | en_US |
| dc.rights.holder | SCOPUS | en_US |
| dc.source.uri | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85020095542&origin=inward | en_US |
| dc.subject | Chemistry | en_US |
| dc.title | Theoretical mechanistic study of the ethylene oxidation over permanganate: effect of BF<inf>3</inf>Lewis acid | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| mu.datasource.scopus | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85020095542&origin=inward | en_US |