Developing Integrated Molecular Modeling, Dynthesis & Spectroscopy Laboratories

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This project addresses the problem of integrating molecular modeling into the undergraduate chemistry curriculum. The objective is to develop a series of integrated molecular modeling, synthesis, and spectroscopy laboratories. The integration of molecular modeling within a synthetic laboratory allows for a unique educational experience. The students are able to use computer-based molecular modeling within a context that closely mimics its application in chemical research. This allows the students to use molecular modeling as a molecular design tool to assist them in the choice of synthetic targets. It also allows them to critically view the results of molecular modeling as they compare the results to physical properties of the complexes they prepare. The experiments consist of a molecular modeling phase in which the students model a series of structurally similar complexes. This modelling is followed by an analysis of the molecular modeling results. The students then make some predictions about the physical properties of the complexes they modeled and select which complexes to prepare in the laboratory. The students prepare the complexes in the laboratory, and they study their chemical properties. The final phase of the experiment involves a comparison of the actual physical properties of the compounds they prepared with the predictions they made following the molecular modeling exercises. World Wide Web based tutorials are used to assist the students in the use of the CAChe molecular modeling package to reduce the amount of hands-on time needed to teach the students the details of the molecular modeling computer interface. The initial modeling/synthesis/spectroscopy experiments are being designed, tested, and implemented for the inorganic chemistry laboratory and can be expanded to other parts of the undergraduate curriculum. *