With the DFT/B3LYP method and in the LanL2DZ basis set, the study of the cycloaddition of furan and 2- methylfuran with an ethylene molecule, followed by the deoxygenation of the heterobicyclic molecules obtained, have been performed. All the whole reaction process has been modeled in three steps: The molecule adsorption on aluminum chloride considered as catalyst, the cycloaddition of the adsorbed molecules with an ethylene molecule and the elimination of their oxygen atoms by hydrogenation of cycloaddition products. For each of both molecules, the cycloaddition in presence of aluminum chloride has led to a bicyclic compound with a bridge passing by the oxygen atom. The latter reaction of bicyclic compounds with the hydrogen molecule has led to the hydrogenolysis of C-O bonds of those compounds. At the end of the reaction, the products provided by each of the studied molecules were respectively the cyclohexene and the 2-methylcyclohexene with elimination of water molecule. The experimental conditions of temperature and pressure of 373 K and 40 bars are respectively considered in the study.
