Utilização da química computacional para o ensino de reações químicas: reações de halogenação e hidrohalogenação.

Abstract

The aim of this work is to create a database of halogenation and hydrohalogenation reactions for the development of educational materials that help in teaching important concepts in chemistry. GaussView 3.0 and Gaussian 03 programs were used for molecular modeling and visualization. DFT calculations with B3LYP functional and 6-31+G* basis set, for halogenation reactions, and 3-21+G* basis set, for hydrohalogenation reactions, were performed in order to describe charged systems, as well as breaking and formation of chemical bonds in gas and liquid phases. The optimized geometries are consistent with the ionic mechanism (two steps). The qualitative results are not consistent with the theoretical predictions in all cases.