Abstract
Tautomerism is the relation between isomeric organic compounds, which readily interconvert, usually by relocation of a proton. It plays an important role in the biological activity of compounds. In the series of tautomeric triazines (monoxime and dioxime derivatives) energy computations have been performed. The results have shown that for the monoxime, the amino keto tautomer is favored by 10.9 kJ/mol vs. the enol form; for the dioxime tautomer, the imino keto form is 17.6 kJ/mol lower in energy in comparison with the most stable amino keto tautomer. Topological aspects have been considered. Computations have been done at DFT M06-2X/6-311G(d,p) level of theory.
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