A structure–reactivity relationship for the basicity of aza-arenes
Abstract
A semi-empirical reactivity index for the simple prediction of nitrogen basicities (pKa values) of aza-arenes is presented, based on the concept of an effective potential W for the valence electrons on aza-nitrogen. Analysis of results for aza-benzenes and -naphthalenes indicates that the basicities are highly sensitive to intramolecular long range effects.