Pearson's theory for organic chemistry courses: a practical and theoretical exercise applied in the classroom

Química Nova

Universidade Federal da Paraíba, João Pessoa, Brasil¹  Vasconcellos, Mário L. A. A.¹ 

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

DOI  :  10.1590/S0100-40422014000100029

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown