COMP 154 |
| The low-temperature catalytic functionalization of unactivated C-H bonds is considered to be one of the greatest challenges of the 21st century. While highly sought after, particularly in the fuel/energy sector, the challenges involved in simultaneously breaking the very strong C-H bond and oxidatively generating the C-O bond are formidable. It is not yet clear exactly what factors controls the barriers for each of these steps, and rational design of better systems are thus severely hampered. This talk will give cover theoretical explorations of mechanisms for organometallic activation and functionalization of C-H bonds, both as individual steps and as complete cycles. The studies on the individual steps have led to the elucidation of novel mechanisms and, for C-H activation, been exploited to improve catalytic rates. Thus, using the insights from the theoretical results, novel catalytic systems have been virtually designed and experimentally verified. Furthermore, the studies on the complete catalytic cycles have yielded not only insight into how several promising systems work, but have also led to suggestions for novel catalytic cycles based on non-redox chemistry. |
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Bold Predictions in Theoretical Chemistry: A Symposium in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
2:00 PM-5:10 PM, Monday, August 20, 2007 BCEC -- 160B, Oral
Division of Computers in Chemistry |