2020/03/17 by Viktor Yu. Kovalskii, Kovalskii, Viktor Yu.
Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Metal-Catalyzed Oxygenation Mechanisms #Porphyrin and Phthalocyanine Chemistry
paper · pdf · doi:10.48550/arxiv.2003.07565
openalex publication_date 2020/03/17 · openalex created_date 2020/03/23 · openalex updated_date 2026/07/28
Silanol nests can play the role of places into which positively charged groups, such as, [FeO]2+, can invade. In the framework of this work, the influence of such structures on the activity of the [FeO]2+ group in the reaction of detachment of a hydrogen atom from methane was considered. Two ways of the reaction of hydrogen atom transfer (HAT) from methane were found: the so-called ferryl and oxyl routes. It was shown that the reaction of the detachment of a hydrogen atom from methane, which is a limiting stage of the oxidation of methane to methanol at the alpha center, proceeds through the formation of the so-called oxidation state [Fe(III)-O(-)]2+, and fingerprint of this state is negative spin density on oxo moiety.