Química Nova (Jan 2014)

A teoria de pearson para a disciplina de química orgânica: um exercício prático e teórico aplicado em sala de aula

  • Mário L. A. A. Vasconcellos

DOI
https://doi.org/10.1590/S0100-40422014000100029
Journal volume & issue
Vol. 37, no. 1
pp. 171 – 175

Abstract

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We report a didactic experience in teaching Pearson's theory (HSAB) to graduate students in organic chemistry. This approach was based on teaching students how to use computer programs to calculate frontier orbitals (HOMO-LUMO). The suggested level of calculation was a semi-empiric PM3, proving to be efficient for obtaining robust and fast numerical results that can be performed easily in the classroom. We described a practical computational exercise and asked students to compare these numerical data with qualitative analysis using valence bond theory. A comprehensive solution of this exercise is presented, aiming to support teachers in their lessons.

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