Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

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An investigation of the basic mechanisms of a variety of fundamental chemical reactions ranging from pericyclic processes to the reactions of carbenes and singlet oxygen will be conducted. Experimental results will be obtained and compared with frontier molecular orbital and ab initio calculations as appropriate. In the case of pericyclic reactions, attention will be given to the effect of substituents. Experimental isotope effects will be compared to predictions derived from theoretical calculations. Molecular dynamics of forbidden pericyclic reactions will be investigated by variable transition state theory, and ab initio calculations will be performed to generate potential energy surfaces. An investigation of the dynamics of carbene and singlet oxygen reactions will be conducted using statistical mechanics and transition state theory. %%% This grant from the Organic Dynamics Program supports the continuing work of Professor Kendall N. Houk at UCLA. The studies will be directed toward providing a better understanding of a number of important chemical reactions. A significant portion of the research project will utilize high speed computers to predict the reaction pathways with the prospect of designing efficient catalysts which are capable of increasing reaction efficiency. Such computer predictions are important since they reduce substantially the actual laboratory time it takes to develop fast and efficient chemical processes.