TEACHING HOW TO CREATE CHEMICAL REACTIONS IN 3D USING MOLECULAR MODELING

The topic described in the present work, is part of a series of new teaching activities developed within our Department of Organic Chemistry, at the Faculty of Chemistry (Universidad Nacional Autónoma de México, UNAM) during the last two years, to improve the competences of students in the understanding of Chemical Reactions.

We had found that students have problems in understanding how the chemical reactions proceed. This course was aimed at fostering the development of increasing the students' interest in Organic Chemistry. The use of 3D visualization is a very powerful tool to bring the key concepts to the students.

There are several examples in the Internet of 3D reactions, the difference in the present work is that we teach students how to perform them, this is a powerful incentive to understand all the details of the chemical reaction.

Several steps has to be taken in order to have a reliable result. First a clear understanding of how the reaction proceed. Finding if the reaction release energy to their surrounding (exotermic) or absorb energy (endotermic) are important, to find the right steps of the reaction.
How to find the transition state is crucial in the development of the 3D simulation, because is the more energetic demanding part of the reaction, and it drives the outcome of the interactions of the reactants to the products.

The use of several programs to perform the Molecular Modeling, and the simulations provides students with new skills of how to use them and understand the important facts involved in a chemical reaction. They have to present at the end of the course a complete animation of a chemical reaction, with all the steps in a 3D format.

Acknowledgments
This work was partially supported by a grant from Dirección General de Asuntos del Personal Académico (DGAPA) Universidad Nacional Autónoma de México PE205313 and IOCD (International Organization for Chemical Science in Development).