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Calculated electronic energies for the optimized structures of the substrate, transition state, N-oxide intermediate, and product for both an uncatalyzed- (black, top) and a N,N'-dimethylthiourea-catalyzed (blue, bottom) Cope hydroamination reaction (B3LYP/6-331+G(d, p) level of DFT). Relative energies are in kcal/mol and key hydrogen bonding distances are shown in Angstroms.
