Bridging the gap between Hammett parameters and the electronic structure of aromatic systems

Structure

Source: © Pedro Salvador Sedano/University of Girona

Occupation of effective atomic orbitals used to quantify and predict Hammett parameters

Two researchers in Spain have analysed the occupation of carbon atoms’ effective atomic orbitals to create a framework for quantifying substituent effects in aromatic systems. By linking electronic structure to inductive and resonance effects, the framework could enable chemists to better understand and predict Hammett parameters.