Hidden radical reactivity of the [FeO]2+ group of the (hydro)oxide species in the H-abstraction from methane: a DFT and CASPT2 study release_t76wjotmpravvbq2foypi22gye

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

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2017  

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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Date   2017-02-14
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arXiv  1702.04092v1
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