IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Adsorption studios of cyclic and acyclic alfa-beta-unsaturated ketones for selective reduction by hydrogen transfer on MgO
Autor/es:
PATRICIA G. BELELLI; ISABEL DI COSIMO; CRISTIÁN A. FERRETTI; FUENTE SILVIA A
Lugar:
Montevideo
Reunión:
Congreso; XLII Congreso Latinoamericano de Químicos Teóricos de Expresión latina (QUITEL 2016); 2016
Institución organizadora:
Universidad de la República Uruguay
Resumen:
Primary and secondary unsaturated alcohols (UOL) are important organic compounds that are used forfragrance, cosmetic, pharmaceutical and food flavoring industries. The UOL production must be carried outthrough a selective hydrogenation process. Hydrogen transfer reduction (HTR) is an interesting route for theUOL catalytic synthesis, where the C=O group is saturated [1]. In this kind of reaction, the unsaturatedketone (UK) and the hydrogen source (usually a secondary alcohol like isopropyl alcohol, IPA) are in contactwith a solid acid-base catalyst, without provision of H2. Using the density functional theory (DFT)approximation, we have investigated the separately adsorption of IPA, mesityl oxide (MO) and 2-cyclohexenone (CH) (Figure 1) and their corresponding co-adsorptions of IPA with the UK species on terracesites of MgO(100). The theoretical results indicated the non-dissociative adsorptions of isolated species. Forthe three species, the interactions are through the polar groups (OH or CO) with Mg5c-O5c pair of the oxidesurface. IPA and MO species have similar adsorption energies when they are adsorbed independently andcompite with the same active sites as it was observed experimentally. Moreover, CH has the strongestadsorption energy. For simultaneous co-adsorptions, IPA-MO and IPA-CH, IPA does not dissociate and thispoint is the basis for the HTR reaction because the H atom of IPA must be transferred to C atom of UK as ahydride species.