Abstract
The formation of 12,52,92-trimethyl-3,7,11-trioxo-1,5,9(1,3)-triimidazolacyclododecaphane-11,51,91-triium triodide by the alkylation of 2-methylimidazole with 1,3-diiodopropan-2-one has been simulated by quantum chemical calculations at the DFT B3LYP level of theory. The reaction involves quaternization of the more nucleophilic N3 atom of 2-methyl-1H-imidazole with 1,3-diiodopropan-2-one and subsequent autoalkylation of the quaternization product.
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