Resumo

DOMINGUEZ-SORIA, V.D.  e  AGUILAR-PLIEGO, J.. Acrolein extraction from catalytic dehydration of glicerol through Density Functional Theory. Superf. vacío [online]. 2016, vol.29, n.3, pp.93-97.  Epub 30-Out-2020. ISSN 1665-3521.

A Density Functional Theory (DFT) based study about the reaction mechanism of double dehydration of glycerol (C3H8O3) catalyzed by an organic acid to form acrolein (C3H4O) is presented. The geometries were obtained as basis for suggesting the reaction mechanism. The connectivity between intermediaries and transition states was generated from the monitoring of the Intrinsic Reaction Coordinate (IRC). Considering this information a step by step reaction mechanism is proposed which includes its corresponding energetic.

Palavras-chave : Glicerol; Deshidratación; DFT; Estado de Transición; IRC.