Reactivity Parameters and Substitution Effect in Organic Acids

We investigate a few density functional theory-based reactivity indices of chemistry, with a view to arrive at an intercomparison and also consider their applications toward the problems of chemical significance. In particular, we propose to use the concepts of fugality and atom-atom polarizability to study the acidic strength of para-substituted benzoic acid derivatives. The nature of the variations and trends in the correlation of reactivity parameters and pK_a values is shown to provide an insight into the applicability of these concepts to such reactions.