Epoxidation reaction of unsaturated hydrocarbons with H<inf>2</inf>O <inf>2</inf> over defect TS-1 investigated by ONIOM method: Formation of active sites and reaction mechanisms
The mechanism of alkene oxidation with hydrogen peroxide over the titanium silicalite-1 (TS-1) defect is investigated using a 65T nanocluster, TiSi 64O97H24 and calculated at the 9T/65T two-layered ONIOM(B3LYP/6-31G(d,p):UFF) level. The intermediate titanium hydroperoxo in the bidentate form, Ti(η2-...
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| Main Authors: | , , |
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| Format: | Article |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/24366 |
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| Institution: | Mahidol University |