Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

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With this renewal award, the Organic and Macromolecular Chemistry Program continues its support of the work of Professor Kendall N. Houk, of the Chemistry Department at University of California-Los Angeles. This research will continue the PI's experimental and theoretical investigations of the rates and mechanisms of organic reactions. The emphasis of these studies will be on (1) the exploration of quantitative methods to understand and predict mechanisms of pericyclic reactions and competing diradical processes, (2) characterization and design of novel organic host-guest complexes and organic materials, (3) benchmarking of methods for accurate calculation of reaction rates, and (4) the computation of mechanisms of organometallic reactions. Experimental studies will be carried out in the PI's research group and by collaborators to provide combined experimental and theoretical insights into major chemical problems. Important goals of this research are to develop a general theory of organic reactivity and to learn and demonstrate how to solve major problems in organic chemistry with theory. This project will be carried out by a cadre of undergraduates, graduate students, and postdoctorals who will be trained in the use of theory and computation as a companion to experiment for the solution of chemical problems. New methods of theory and simulation will be demonstrated and benchmarks will be provided to guide the use of computations for solution of problems in chemistry and biochemistry.