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Silanol nests can play the role of places into which positively chargedgroups, such as, [FeO]2+, can invade. In the framework of this work, theinfluence of such structures on the activity of the [FeO]2+ group in thereaction of detachment of a hydrogen atom from methane was considered. Two waysof the reaction of hydrogen atom transfer (HAT) from methane were found: theso-called ferryl and oxyl routes. It was shown that the reaction of thedetachment of a hydrogen atom from methane, which is a limiting stage of theoxidation of methane to methanol at the alpha center, proceeds through theformation of the so-called oxidation state [Fe(III)-O(-)]2+, and fingerprint ofthis state is negative spin density on oxo moiety.

The role of silanol nests in the activation of the [Fe=O]2+ group in the reaction of hydrogen atom transfer from methane