A Reinterpretation of the Mechanism of the Simplest Reaction at an sp3-Hybridized Carbon Atom: H + CD4 → CD3 + HD
Journal of the American Chemical Society2005Vol. 127(34), pp. 11898–11899
Citations Over TimeTop 10% of 2005 papers
Jon P. Camden, Hans A. Bechtel, Davida J. Ankeny Brown, Marion Martin, Richard N. Zare, Wenfang Hu, György Lendvay, Diego Troya, George C. Schatz
Abstract
A comparison between theory and experiment for the benchmark H + CD4 --> HD + CD3 abstraction reaction yields a reinterpretation of the reaction mechanism and highlights the unexpected contribution of a stripping mechanism. Whereas the best analytic surface fails to reproduce experiment, a first-principles direct-dynamics (on the fly) treatment is in good agreement, showing that the H + CD4 reaction exhibits extreme sensitivity to modest differences in the potential energy surface. We find that bent H-D-C transition state geometries play an important role in the dynamics. A simple model that relates the scattering angle impact parameter and cone of acceptance accounts well for the overall reaction dynamics.
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