Abstract
The quantum-chemical calculations of the hydroxymethyl radical •CH2OH were performed for the first time and a theoretical EPR spectrum of this radical was constructed. The formation of the hydroxymethyl radical in the reaction of methanol oxidation is thermodynamically favorable. The shape and parameters of the constructed spectrum differed from those for radicals experimentally detected in the catalytic oxidation of methanol using the matrix isolation method. However, they are consistent with the spectrum ascribed to the EPR spectrum of •CH2OH observed in the direct photolysis of methanol. This result allows one to refine the identification of the nature of radicals formed in the catalytic reaction of methanol oxidation.
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