Abstract
Oxirane (C2H4O) is an unsaturated heterocyclic compound and methyloxirane (C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and methyloxirane, respectively. According to the variations of chemical parameters throughout the processes, the mechanisms of both reactions have been proposed. KEY WORDS: Hydrogenation, Oxirane, Methyloxirane, Aluminium chloride, Propan-1-ol, Ethanol, HF, MP2, DFT, B3LYP, lanl2dz basis set Bull. Chem. Soc. Ethiop. 2012, 26(3), 437-447.DOI: http://dx.doi.org/10.4314/bcse.v26i3.13
Highlights
Catalytic hydrotreating process is a technique of purification of the crude oil with the aim of the improvement of the quality and the stability of fuels and lubricants
The modelling of hydrogenation process has been carried out in order to determine the mechanism of hydrogenation of oxirane and its methyl derivative
The simulations of the hydrogenation of oxirane and methyloxirane without catalyst have been performed in a preliminary work, but they were not successful
Summary
Catalytic hydrotreating process is a technique of purification of the crude oil with the aim of the improvement of the quality and the stability of fuels and lubricants. This is performed by the destruction of heterocyclic compounds and by the saturation of unsaturated hydrocarbons under the effect of the hydrogen pressure in presence of catalyst and at high temperature [1, 2]. It is a Lewis acid able to form complex compounds with oxirane or methyloxirane molecules which contain free electronic pairs. The simulations of the hydrogenation of oxirane and methyloxirane without catalyst have been performed in a preliminary work, but they were not successful. That is the reason which led to the need to consider the use of a catalyst for the hydrogenation of these molecules
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