A "Superbasic" approach to Discovery

点击翻译按钮获取中文摘要

Molecular chirality (or "handedness") is a key concern of pharmaceutical and other scientists in that some molecules can have dramatically different physiological effects depending on their chirality. The ability to prepare molecules selectively in a chiral way is of utmost importance to chemists. One way to do this is with the use of catalysts, which are used in small amounts to promote the transformation of inexpensive, bulk materials into value-added fine chemicals that that will be used in the development and manufacture of pharmaceuticals as well as in other industrial processes.**Chemical synthesis by means of catalysis is generally less costly and allows for more efficient manufacturing processes. Many of the newer catalysts are more environmentally friendly, or "green", thereby preserving diminishing resources and protecting the environment. **Computer modeling helps us in the design and understanding of chemical processes. It is proving to be a highly effective tool in developing and optimizing new reaction systems leading to efficient production of useful chemical compounds.**The proposed research outlines an innovative, multidisciplinary approach to chiral chemical discovery that amalgamates catalytic design and experimental practice with insightful computational modeling. With the assistance of computer modeling, we are working to develop the following: (1) a new class of chiral catalysts called "frustrated Lewis pairs" promote metal-free (environmentally benign) processes to prepare chiral molecules; (2) chiral "superbase" catalysts; and (3) innovative methodologies for preparing chiral ligands, which are widely used as a component of catalysts.