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

13 citations · 13 across the 2 of their papers we have counts for

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physics.chem-ph2018

Water oxidation versus hydroxylation by the terminal oxo center of the Fe(III)-hydroxide: DFT predictions

Aleksandr A. Shubin, Viktor Yu. Kovalskii, Sergey Ph. Ruzankin +2

The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density…

physics.chem-ph2017★ 13 cited

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 +5

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 moi…