Resumen de Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum
Brian J. Esselman, Nicholas J. Hill
Advances in software and hardware have promoted the use of computational chemistry in all branches of chemical research to probe important chemical concepts and to support experimentation. Consequently, it has become imperative that students in the modern undergraduate curriculum become adept at performing simple calculations using computational software, interpreting computational data, and applying computational data to explain chemical phenomena. We utilize computational chemistry in a high-enrollment (>1200 students/year), undergraduate organic chemistry laboratory course in a manner similar to that of organic chemistry researchers. We have employed WebMO as a web-based, easy-to-use, and free front-end interface for Gaussian09 that allows our students to complete ab initio and density functional theory (DFT) calculations throughout the curriculum. Rather than an isolated exposure to computational chemistry, our students use computational chemistry to obtain a deeper understanding of their experimental work throughout the entire semester. By integrating calculations into the curriculum, the focus moves away from performing the calculations to providing insight into chemical phenomena and understanding experimental results. We provide here both an overview of the introductory laboratory experiment and our integrated approach.
