Combining the Electronic Desktop with the Chemical Lab Bench

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Concepts of molecular structural are second in chemical importance only to knowledge of a compound's elemental composition and should therefore be introduced early. Recent declines in cost and increases in speed of machine computation allow computer modeling to be used for such purposes in baccalaureate level instruction as they have been by practicing chemists. This project focuses on the organic chemistry laboratory, combining molecular modeling, molecular mechanics, and electronic structure calculations. The lab provides students with the experience and ability to apply molecular structural concepts in elucidating chemical problems. The approach builds on the department's experience with computational chemistry, thus expanding the range of problems encountered and techniques taught, and emphasizing display of the results as high-quality molecular images which can be manipulated and combined to provide greater insight into the structural basis for chemical behavior.