Utilização da química computacional na elaboração de material didático para o ensino de reações químicas.

Abstract

In this work, Computational Chemistry methods were used to develop didactic material, from data obtained with the GaussView 3.0® and Gaussian 03W® programs. The main objective of the work is to improve the performance of the teaching-learning process of concepts directly related to chemical reactions. The hydrogenation, hydrohalogenation and halogenation reactions were studied. DFT calculations with B3LYP functional and 6-31+G* basis sets, for hydrogenation reactions, and 3-21+G* for hydrohalogenation and halogenation reactions. DFT method was used with B3LYP functional and 6-31 + G * basis sets, for hydrogenation reactions, and B3LYP/3-21+G*, for hydrohalogenation and halogenation reactions. The qualitative and quantitative results obtained from the computational study of the investigated reactions are consistent with theoretical predictions. From the computational results, three tutorials were developed, one for each studied reaction, addressing different aspects: “Structures”, “General Representation”, “Charges” and “Energies”. The developed tutorials were applied in experimental classes, in school Orlando Venâncio dos Santos (public), located in Cuité city. The classes were performed in computer labs and classrooms for student volunteers. The adopted pedagogical practice was composed of five meetings and eight classes of 45 minutes. From application of questionnaires (pretest and posttest) were possible to analyze alternative conceptions that students had about the addressed concepts, and to evaluate the improvement of teaching and learning of the concept of “chemical reaction”.