. 2014 Apr 1;136(16):6123–6135. doi: 10.1021/ja501988b

Table 2. Calculated Free Energies for Different Carbonyl-Amine Combinations in Toluene^a.

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Energies are given in kcal·mol^–1, M06-2X-D3/def2-TZVPP/IEFPCM//TPSS-D2/6-31+G(d,p)/IEFPCM.

All attempts to locate a transition state for these reactions failed, and potential energy surface scans indicate a barrierless reaction.

Table 2. Calculated Free Energies for Different Carbonyl-Amine Combinations in Toluenea.