An Integrated Molecular Modeling and Melting Point Experiment for the Organic Chemistry Laboratory

An introductory organic chemistry laboratory experiment that introduces students to the utility and caveats of computational chemistry is described. Molecular modeling software is used to determine the net dipoles and surface areas of six unknown solids. These and other noncomputational results are then correlated with data from melting point determinations of the unknowns. The exercise shows students that computational chemistry can be useful in predicting or explaining experimental results, but only when used judiciously and with the aid of chemical intuition.