Elucidation of Reaction Mechanism with the Unified Reaction Valley Approach: Toward the Control of Chemical Reactions - Part II Investigation of Homogeneous Catalysis

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Elfriede Kraka and Dieter Cremer of Southern Methodist University are supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to continue development of the Unified Reaction Valley Approach (URVA). This project has the ambitious goal of introducing a completely new methodology for the analysis of chemical reaction mechanism, with an emphasis on providing an advanced understanding of homogeneous catalysis. The focus will be on the reaction path, which the reaction complex traces in the reaction valley. From the curving of this reaction path the chemical changes of the reaction complex can be derived. The reaction mechanism will emerge in form of "snapshots" of the reaction complex taken at the path critical points (which correspond to extremal points of the reaction path curvature). Using the URVA analysis the mechanism of a wide variety of homogeneous catalysis reactions (including H2 generation and CO2 consumption) will be determined and results will be presented in a generally accessible reaction library. The URVA programs and the reaction library will be made available to the scientific community via the group's web page. New courses in computational chemistry and reaction dynamics for undergraduate and graduate students will bring the new methodology to the classroom.