Theoretical study of catalytic hydrogenation of oxirane and its methyl derivative
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.