Dynamic Effects on Fates of Reactive Intermediates in Synthesis and Biosynthesis

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In this project, funded by the Chemical Structure, Dynamics & Mechanism B Program of the Chemistry Division, Professor Dean J. Tantillo of the Department of Chemistry at the University of California, Davis is using modern computational chemistry methods to explore new aspects of the reactivity of organic molecules. The goal of this research is to construct new mechanistic models to help understand the behavior of reactive species. The principles uncovered may transform how organic chemists predict how reactions occur and which products form for reactions of structurally complex organic molecules. In addition to the fundamental importance of the mechanistic models , the project will train students (graduate and undergraduate, several from underrepresented groups) in multidisciplinary approaches to mechanistic chemistry and expose them to careers that employ such techniques. In addition, new methods for making applied computational chemistry accessible to blind and visually impaired students will be developed as part of an effort to encourage these students to pursue careers in STEM fields. Finally, an online resource for teachers who wish to provide physically sound depictions of molecules reacting will be established.This research will focus on unusual potential energy surfaces for synthetically relevant rearrangements. Non-statistical dynamic effects will be analyzed and predicted, and general models of reactivity and selectivity will be constructed. In particular, the origins of selectivity for reactions in which pathways to products bifurcate after transition states will be interrogated. The researchers will also examine the influence and utility of particular electrostatic effects on controlling rates for reactions subject to non-statistical dynamic effects.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.