Elucidation of Reaction Mechanism with the Unified Reaction Valley Approach: Toward the Control of Chemical Reactions

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Elfriede Kraka and Dieter Cremer of the University of the Pacific are supported by the Theoretical and Computational Chemistry Program to continue development of the Unified Reaction Valley Approach (URVA). This program is designed to provide detailed mechanistic information on elementary chemical reactions. Methodological improvements are underway to extend the algorithm to variable step sizes, to develop methods to treat reactions without barriers, to implement more accurate density functionals, to increase the range of reaction complex properties, and to automate the analysis procedures. Planned applications include rearrangement reactions, substitution reactions, addition/cycloaddition reactions, electrocyclic reactions and chelotropic reactions. This work is having a broad impact through the creation of a publicly accessible atlas of chemical reaction mechanisms, which may open new routes of synthesis and control. The software will be made available to the scientific community, along with training workshops to ensure its proper use. New courses in computational chemistry and reaction dynamics that relate directly to the research are under development at the undergraduate and graduate levels.