Chapter 15. Exploring Chemistry Problems with Computational Quantum Chemistry Tools in the Undergraduate Chemistry Curriculum

A promising route for an unobstructed introduction of computational chemistry in the undergraduate curriculum is its use as one of the tools available to chemists for the exploration of chemical phenomena, as well as for the prediction and interpretation of experimental data from thermodynamics and isomerism, to reaction mechanisms and spectroscopy, in existing laboratory experiments. This chapter will focus on some exemplary approaches that integrate traditional laboratory activities and computational methods in many “core” chemical courses such as general, physical, inorganic, organic chemistry etc., where students use molecular modeling software for building molecular models, perform calculations at various levels of theory, and use the results to interpret or predict the experimental data. The use of visualization tools to explore molecular structure, electronics properties, and molecular interactions will be also discussed.