Radical Predictions with the GPRI
Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México 04510, México
Predicting the most reactive atoms in a molecule is one of the principal purposes of Conceptual Density-Functional Theory. For predicting which atom is most susceptible atom to attack by a radical the radical Fukui function is a popular approach, but its predictions are often insufficient. The General-Purpose Reactivity Indicator (GPRI) has shown efficacy in predicting the most reactive atom in a molecule undergoing attack by an electrophile or nucleophile often outperforming the corresponding Fukui functions. Moreover, the GPRI is able to predict the most reactive atom in a molecule under different reactivity conditions (electrostatically-controlled, orbital-controlled, or in between). The GPRI has been reformulated to predict the most reactive atom undergoing a radical attack, the radical GPRI, showing excellent performance. In this presentation I will introduce the radical GPRI and show its performance compared to experimentally observed results.