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

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...

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Bibliographic Details
Published in:Química Nova 2014, Vol.37 (1), p.171-175
Main Author: Vasconcellos, Mário L. A. A.
Format: Article
Language:English
Subjects:
advanced organic chemistry course
computational chemistry
Pearson HSAB theory
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Summary: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.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422014000100029