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

Química Nova

Mário L. A. A. Vasconcellos¹ 

[1] ,Universidade Federal da Paraíba Departamento de Química João Pessoa PB ,Brasil

关键词: Pearson HSAB theory;    advanced organic chemistry course;    computational chemistry;   

DOI  :  10.1590/S0100-40422014000100029

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License