Una formulación para calcular cargas atómicas en moléculas

Julio José Andrade-Gamboa

doi:10.22201/fq.18708404e.2025.3.90523

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Published: Jul 8, 2025

DOI: https://doi.org/10.22201/fq.18708404e.2025.3.90523

Julio José Andrade-Gamboa

Centro Regional Universitario Bariloche. Universidad Nacional del Comahue, Argentina

https://orcid.org/0000-0002-4868-6588

Abstract

Atomic charges within a molecule are frequently referred to in chemistry textbooks and represent the most simplified version of the molecular charge distribution. These charge distributions give insight into molecular polarity, on which many molecular properties of substances depend. Access to atomic charge values requires the use of sophisticated computational methods based on quantum chemistry, which, if accessible, are above the conceptual level for basic chemistry courses (and therefore they would be black box values). In the present work, a conceptually simple method for the calculation of atomic charges that requires knowledge of common topics in chemistry, such as Lewis representations, orbitals and electronegativity, is proposed. Based on the formulation for the calculation of atomic charges, some applications linked to dipole moments, inductive and mesomeric effects, stability of carbocations, acidity of halogenated carboxylic acids, catalytic action of Lewis acids and contribution of lone pairs of electrons to the dipole moment.

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