Abstract
It has been discovered experimentally that 5,5,6-trihydroxy-6-methylpyrimidine-2,4-dione is formed on oxidizing 5-hydroxy-6-methyluracil with molecular oxygen in aqueous medium in the presence of copper(II) chloride. Ab initio and DFT calculations on the 6-31G * basis, both in the gas phase and allowing for solvent, showed that the process proceeds with the direct participation of an activated oxygen molecule on the complex CuCl 2 ·(5-hydroxy-6-methyluracil) 2 .
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