Theoretical study of catalytic hydrogenation of oxirane and its methyl derivative

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