Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule

Abstract Recently, 2-(2-aminoethylamino)ethanol (AEEA) has attracted significant attention owing to its higher interaction performance than that of other amines. In this study, we theoretically investigate the CO2 interaction mechanism of AEEA. Herein, we examined the possible reactions between CO2 and AEEA and found that two-proton transfer occurred via water. Results suggest that the hydroxyl group and the secondary amine play an important role in the capture of water molecules. Additionally, we found that AEEA and CO2 were affected by the hydronium (H3O+) generated during the two-proton transfer, which stabilized the structure in the transition state. This effect lowered the activation energy and promoted CO2 interactions.