Computers are now accepted in the scientific laboratory not only for data collection and analysis but for actually predicting experimental results. Computer modeling of chemical structure and reactions is a way to quickly make predictions of structure and reactivity regarding many molecules. The graphical input of molecules and visualization of results makes computational chemistry accessible to undergraduate students in a laboratory setting with very little training time. The student's understanding of fundamental chemical principles can be greatly enhanced using this tool. The goal of this project is to introduce and use molecular modeling throughout the chemistry, physics, and mathematics curricula. For the large numbers of students, workstation computers are being installed in the upper-level computer lab, while Macintosh computers are used for the general chemistry labs (majors and nonmajors). The Spartan software, which runs on all of the computers, offers a wide range of computational sophistication and yet is simple enough to use at all levels, from freshman to senior. The general chemistry student is introduced to molecular structure and polarity with molecular mechanic and semi-empirical calculations. In organic chemistry lab, regio-selectivity, transition states, and activated complexes of reactions are explored with semi-empirical and ab initio calculations. Physical chemistry, quantum physics, and applied mathematics courses can use quantum mechanic calculations to examine molecular wave functions beyond H2 and a host of available molecular properties. Chemical modeling can then be used by students in advanced organic and inorganic chemistry, biochemistry and polymer chemistry, mathematics, and physics as a familiar aid to understanding chemical concepts and solving chemical problems.
