Computational and Experimental Probing of Product Formation and Reaction Energies for the Esterification of Maleic Anhydride Derived Surfactants using Microwave Energy

Abstract

The computational and experimental analyses of the esterification of maleic anhydride using straight chain alcohols were used as a model to probe product formation. It was determined that both the monoester and diester products formed under the experimental parameters for alcohols up to 1-propanol. The computational model using semi-empirical calculations found that differences greater than 50 kJ/mol produced the monoester as the sole product. However, when the energy difference was less than 50 kJ/mol, both the diester and monoester were found. This gives a good relationship between experimental data and mathematical calculations for the prediction of product formation. The computational and experimental analyses of the esterification of maleic anhydride using straight chain alcohols were used as a model to probe product formation. It was determined that both the monoester and diester products formed under the experimental parameters for alcohols up to 1-propanol. The computational model using semi-empirical calculations found that differences greater than 50 kJ/mol produced the monoester as the sole product. However, when the energy difference was less than 50 kJ/mol, both the diester and monoester were found. This gives a good relationship between experimental data and mathematical calculations for the prediction of product formation.