U. Kuevi, Y. Atohoun, J. Mensah
Aug 21, 2012
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Journal
Bulletin of The Chemical Society of Ethiopia
Abstract
Oxirane (C 2 H 4 O) is an unsaturated heterocyclic compound and methyloxirane (C 3 H 6 O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl 3 ) 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