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Yoshio Barrera

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Articles

The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales

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By Yoshio Barrera, Tomás Rocha-Rinza, Florian F. Mulks, Paul Ayers
| dx.doi.org
1. Introduction Click to copy section linkSection link copied! Electrophilicity and nucleophilicity are fundamental molecular properties that define the ability of a chemical species to accept or donate electrons during chemical reactions, respectively. (1−3) These characteristics play a central role in determining regioselectivity and determining overall reaction outcomes.
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Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General‐Purpose Reactivity Indicator and the Radical Fukui Function

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By Yoshio Barrera, James Anderson, A. G. O'Brien, A. Maruyama
| Wiley Online Library Verified
1 Introduction Radical CH functionalization on nitrogen heteroarenes involves the substitution of an aromatic CH bond with a CR group through a radical reaction [1, 2], in accordance with Scheme 1. The nature of the functionalized site is dictated by the attacking radical.
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