Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade

• Main Authors: Celeste Ferreira, Agnaldo Arroio, Daisy de Brito Rezende
• Format: Article
• Language: English
• Published: Sociedade Brasileira de Química 2011-09-01
• Series: Química Nova
• Subjects: visualization; molecular modeling; mental models
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030&lng=en&tlng=en

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 S N2 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