P947: Integrating computational chemistry experiences in the laboratory course of general chemistry

Author: Carlos M. Torres, University of Puerto Rico at Rio Piedras, Puerto Rico

Co-Author: Liz M. Diaz, Anibal Hernandez, Mariela Fuentes and Marianita Perez, University of Puerto Rico, Rio Piedras, Puerto Rico

Date: 8/6/14

Time: 5:15 PM6:30 PM

Room: LIB

Related Symposium: S33

The objective of this project is to integrate computational chemistry into general chemistry curriculum at University of Puerto Rico in R’o Piedras. But why is computational chemistry important to study? The relevance of the results obtained by these calculations is that, although it will never replace the experiments, it is cheaper and safer than the experiment and provides possible routes for refining experiments, supporting the experimental results and provides a predictive tool in chemistry. To this end, the students used computational graphics interfaces such as Argus Lab or WebMO, integrated with some semi-empiric and ab-initio computational engines as tools to learn concepts of chemical structure, molecular geometry, atomic and molecular orbitals, chemical bonding and thermodynamic calculations. Using these programs, the calculation of the stabilization energy for different inorganic compounds using isodesmic reactions was performed. Five objectives were tracked: a) review the concepts of geometric shapes and hybridizations, b) learn to use visualization tools, c) familiarize the student with a practical application of quantum chemistry, d) introduce a theoretical calculation for a specific and practical task and e) calculate a parameter that may provide evidence of the stabilization energy of the reaction. Results of the assessments for this activity will be provided.