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Nucleophilicity and accessibility calculations of alkanolamines: applications to carbon dioxide absorption reactions.

Both nucleophilicities and accessibilities of three alkanolamines [monoethanolamine (MEA), (2-(methylamino)ethanol (MAE), and 2-amino-2-methyl-1-propanol (AMP)] were calculated to predict their reactivities with CO(2). After DFT geometry-optimization calculations, the global, group, and atomic nucleophilicities of each amine were obtained using MP2 quantum mechanical calculations. Only global nucleophilicity matched an experimental pK(a) order (MAE > AMP > MEA). However, it failed to predict the slow rate of the sterically hindered AMP and the order of rate constants, MAE > MEA > AMP. The accessibilities of amines to CO(2) have been calculated by MD simulations by monitoring collisions at the reaction centers: N atoms in amines and C in CO(2). The accessibility results indicate that global nucleophilicity needs quantitative correction for steric effects to predict better reactivities of amines with CO(2).