Radical Predictions with the GPRI

James S. M. Anderson and Yoshio Yoshio Barrera

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.

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