Using molecular modeling to study nucleophilicity and basicity concepts

Quimica nova

Ferreira, Celeste¹  Rezende, Daisy de Brito¹  Arroio, Agnaldo¹ 

[1]Universidade de São Paulo, São Paulo, Brasil

关键词: visualization;    molecular modeling;    mental models.;   

DOI  :  10.1590/S0100-40422011000900030

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Molecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the SN2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the students.

【 授权许可】

CC BY