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This model also reproduces experimental electrophilicity and nucleophilicity scales for 21 electrophiles and 20 nucleophiles, with R2 correlations of 0.98 and 0.94, respectively.

In this model, the electrophile–nucleophile interaction energy is modeled by perturbations in the chemical and external potentials of the isolated species. The GC-GPRI accurately identifies the most reactive hard and soft atoms in complex molecules with multiple reactive sites.

The GC-GPRI is derived within the zero-temperature grand canonical ensemble conceptual density-functional theory (CDFT) framework using a perturbative approach.

Abstract: The Grand Canonical General-Purpose Reactivity Indicator (GC-GPRI) is introduced as a tool for predicting reactivity and for discerning the relative electrophilicity and nucleophilicity of electrophiles and nucleophiles, respectively.

Thanks to my postdoc Yoshio Barrera for setting this colab up with his home institution. This was one of his last PhD projects with some of the great minds of conceptual density functional theory, Prof. James Anderson and Prof. Paul Ayers.

Thank you for the invitation to the special collection on modern Lewis acid chemistry, @riedellab.bsky.social @grebgroup.bsky.social and Meeta!

Thank you to EurJIC for the invitation to the EurJIC Talents collection!