Computational and Digital Models for Intermediate and Advanced Organic Chemistry
Richard Sundberg, Chemistry
2003 TTI Fellow
This project is aimed at development of digital molecular models for use in such organic chemistry courses as CHEM 511 and 712, which serve advanced undergraduates and graduate students. The emphasis will be on converting the data from published computational chemistry studies into three-dimensional molecular models. The models will be used both for in-class presentation and for self-study and problem solving by students. The models will be sued to illustrate relationships between structure and reactivity and to enhance student understanding of reaction mechanisms and stereoselectivity. In particular, such studies can examine transition states, the transitory point of passage from reactants to products. The source of the necessary data will be published computational studies, which have become increasingly available and reliable in recent years. The technical challenge is to efficiently convert the data obtained from computational studies to digital molecular models. A proposal for a substantially expanded version of the project will be submitted to the National Science Foundation.