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Molecular modeling software is used in the chemistry curriculum from the introductory to the advanced level, as well as in faculty/student research. At the 100 level, students in Chemistry: The Central Science (Chemistry 110/111) use CacheTM molecular modeling software to supplement their understanding of the 3-dimensional geometry of molecules obtained using VSEPR theory and ball and stick model kits. Using a quantum mechanical model available in CacheTM, students determine the lowest energy conformation of a variety of molecules, as well as the predicted dipole moment, partial charges, bond lengths and bond angles of each optimized structure. The quantum mechanical geometry's are compared to those predicted using VSEPR theory and deviations from "ideal" geometrys are noted. An example of an optimized molecule, 1-2-diiodoethane, is shown at the right. For further details of this exercise see B. Pfennig and R. Frock, J. Chem. Ed. |
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In Organic Chemistry (Chemistry 244/245) CacheTM is used in purely computational experiments as well as to predict experimental results. Molecular modeling of the conformers of butane and cyclohexane as well as their substituted derivatives is performed to illustrate how molecular modeling software can be used to obtain barriers to rotation. This exercise also illustrates the concept of global and local minima of potential energy surfaces. In another experiment, students in organic chemistry use CacheTM to investigate the expected products in the photobromination of bibenzyl. The predicted products are compared with experimental results. In a third experiment the potential energy surfaces for O alkylation and C alkylation of acetone enolate by methyl iodide are generated. |
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