The chemistry department is purchasing two relatively inexpensive graphics workstations for use in its undergraduate curriculum. Sophomore students in Organic Chemistry Laboratory are being instructed in molecular modeling by the molecular mechanics (force field) procedure. Two new experiments, the stereoselective reduction of 4-t-butylcyclohexanone by kinetic and equilibrium methods, and the metathetical polymerization of dicyclopentadiene, are being used to show students how these calculations can help rationalize laboratory results. Molecular mechanics, semi-empirical and ab initio MO methods, and density functional methods are being used in two different senior Capstone Experiences which are part of the recently adopted plan for liberal education reform. One of these is a course in the theory and practice of ab initio MO and density functional methods. The other course is an independent research Capstone which involves modeling of enzyme-substrate interactions, nitrenium ion reactions, or conformational preferences of tetrahydropyran derivatives.
