Journal of the American Chemical Society
Journal of the American Chemical Society
5 years ago

Navigating Past a Fork in the Road: Carbocation−π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations

Navigating Past a Fork in the Road: Carbocation−π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations
Ryan P. Pemberton, Dean J. Tantillo, Stephanie R. Hare
Dynamics calculations are described for carbocation rearrangements involving product-forming pathways with post-transition-state bifurcations. We show that noncovalent interactions with associated benzene rings (a simple model of aromatic amino acid side chains) can switch inherent dynamical tendencies for competing modes of disrotation, establishing that meaningful changes in dynamically controlled product selectivity can be achieved with few weak noncovalent interactions.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b01042

DOI: 10.1021/jacs.7b01042

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