Calculated Accessibilities and Nucleophilicities of Linear and Cyclic Amines for Carbon Dioxide Absorption Reactions

Density functional theory (DFT) calculations of nucleophili-city do not consider steric hindrance around the nitrogenatoms in amines. Consideration of accessibility is required toestimate the reactivity of amines better. It can be included bycounting the number of collisions between reactive centers(N in amine, and C in CO