ORGN 78 |
| Venkatachalam Annamalai, James Ianni, Puay Wah Phuan, and Marisa C. Kozlowski. Department of Chemistry, University of Pennsylvania, 231 S 34th St, Philadelphia, PA 19104-6323 |
| The discovery of new catalysts for asymmetric synthesis is a time consuming process involving significant manpower and funding. With the current state of computational chemistry, it is conceivable that computational tools can be used to facilitate the process of catalyst design and optimization. Our lab has developed a quantitative structure selectivity relationship (QSSR) protocol that correlates ligand structure with ligand selectivity. For the beta-aminoalcohol catalyzed addition of Et2Zn to aldehydes we have shown that our QSSR protocol reproduces known experimental data with high degrees of accuracy and precision. We have further shown that our QSSR protocol can be used to guide the design of new highly selective beta-amino alcohol catalysts for the addition of Et2Zn to benzaldehyde by provided realistic and useful predictions prior to laboratory implementation. These results clearly show the usefulness of our QSSR protocol as applied to chiral catalyst development. Application of this method to other systems will also be outlined. |
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Asymmetric Reactions and Syntheses, Metal-Mediated Reactions, Materials, Molecular Recognition
8:00 PM-10:00 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- Hall D, Poster
Sci-Mix
Division of Organic Chemistry |