DFT study of some aliphatic amines using generalized philicity concept

Abstract

An attempt has been made to test the usefulness of the generalized philicity concept of Chattaraj et al. through gas- and solution-phase density functional theory calculations on some aliphatic amines. Local philicity provides important clues about the reactivity and selectivity, and it contains almost all the known global and local chemical reactivity parameters. Local philicity provides the Fukui function, but the converse is not true. We have also studied the effect of solvent (water) on reactivity. The philicities are in general less in solvent than in the gas phase, but the total energy and dipole moment are higher in the solvent medium.