A DFT study on the carbamates formation through the absorption of CO2 by AMP

DFT calculations in gas and aqueous solution phases have been performed to study the mechanism of carbamate formation by the absorption of CO2 in 2-amino-2-methyl-1-propanol (AMP). The results reveal the importance of considering the effect of water as solvent for the reaction to proceed. Furthermore water molecules play an important role as a basic reactant leading to stable intermediates formation. These results point at a single-step, third order reaction as the most probable mechanism for the formation of carbamate by the absorption process.