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. Author manuscript; available in PMC: 2018 Feb 12.

Published in final edited form as: J Chem Phys. 2016 Apr 14;144(14):144308. doi: 10.1063/1.4945745

a. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants and products for the methylation of pyrimidine via an ionic mechanism, corresponding to the first step of the formation mechanism illustrated in Route 2 (Fig. 1).

b. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants and products for the oxidation of 5-methylpyrimidine 4 via an ionic mechanism, corresponding to the second step of the formation mechanism illustrated in Route 2 (Fig. 1).

c. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants for the oxidation of 5-methyl-4(3H)-pyrimidone 5, corresponding to the third step of the formation mechanism illustrated in Route 2 (Fig. 1).

a. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants and products for the methylation of pyrimidine via an ionic mechanism, corresponding to the first step of the formation mechanism illustrated in Route 2 (Fig. 1).

b. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants and products for the oxidation of 5-methylpyrimidine 4 via an ionic mechanism, corresponding to the second step of the formation mechanism illustrated in Route 2 (Fig. 1).

c. Energy diagram showing the energies (in kcal mol⁻¹) and structures of the reactants for the oxidation of 5-methyl-4(3H)-pyrimidone 5, corresponding to the third step of the formation mechanism illustrated in Route 2 (Fig. 1).