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arXiv · 1702.04092

Hidden radical reactivity of the [FeO]2+ group of the (hydro)oxide species in the H-abstraction from methane: a DFT and CASPT2 study

V. Kovalskii·A. A. Shubin·Y. Chen·D. Ovchinnikov·S. Ph. Ruzankin·J. Hasegawa·I. Zilberberg·V. N. Parmon
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Abstract

Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII-O* causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of model iron hydroxide species FeO(OH)2, Fe2O(OH)5, and Fe4O5(OH)3 as an example.

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V. Kovalskii, A. A. Shubin, Y. Chen, D. Ovchinnikov, S. Ph. Ruzankin, J. Hasegawa, I. Zilberberg, V. N. Parmon. 2017-02-14. Hidden radical reactivity of the [FeO]2+ group of the (hydro)oxide species in the H-abstraction from methane: a DFT and CASPT2 study. https://doi.org/10.1016/j.cplett.2017.05.002

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