Validation of Hammett’s Linear Free Energy Relationship Through an Unconventional Approach

Abstract

The present study tries to validate Hammett's linear free energy relationship through an unconventional approach based on the density functional reactivity theory (DFRT). A kinetic energy component [ΔE B(A) ], derived from the DFRTbased comprehensive decomposition analysis of stabilization energy scheme, is used to verify the linear nature of Hammett's log(k X /k H ) versus σ plot. The study shows that the