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Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control
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https://doi.org/10.1039/d0sc04036cAbstract
A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. This model was arrived at via analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods.
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