IEC 93 |
| William A. Goddard III, Materials and Process Simulation Center, Materials and Process Simulation Center, California Insitute of Technology, Beckman Institute, M/S 139-74, Pasadena, CA 91125 |
| The developments in first principles quantum chemistry (QC) are now at the point where it can be used for design of new catalysts that are more selective or that act on new substrates. The general strategy involves the following steps: (1) Determine the detailed chemical mechanism for a related reaction (the specific sequence of steps and associated energetics and barriers); (2) Identify critical steps whose energetics and barriers must be decreased or increased to achieve the new reactions or rates; (3) Use QC in a rapid prototyping mode to discover new ligands, metals, or environments that achieve or surpass the desired criteria for the critical steps;(4) For any new leads that survive the test on critical steps, determine the other reactive steps to ensure that no new problems (e.g., stability with respect to some other reaction) have arisen; and (5) Subject the predicted systems to experimental synthesis, characterization, and testing. The above approach will be illustrated for applications such as: (a) Low temperature activation of CH4 to form CH3OH; and (b) Polymerization of polar monomers by homogeneous inorganic catalysts. Here, the polar monomers explored include methyl acrylate, vinyl acetate, vinyl chloride, and acrylonitrile. |
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E. V. Murphree Award in Industrial and Engineering Chemistry in Honor of Leo E. Manzer, sponsored by ExxonMobil Research and Engineering Co. and ExxonMobil Chemical Co.
8:15 AM-11:50 AM, Tuesday, March 25, 2003 Convention Center -- Room 393, Oral
Division of Industrial and Engineering Chemistry |