Hidden radical reactivity of the [FeO]2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species

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

Результат исследования: Научные публикации в периодических изданияхстатья

3 Цитирования (Scopus)


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. The energy of the gap between the ground-state ferryl configuration FeIV[dbnd]O and the oxyl state correlates with the energy barrier of the H-abstraction from methane.

Язык оригиналаанглийский
Страницы (с-по)193-199
Число страниц7
ЖурналChemical Physics Letters
СостояниеОпубликовано - 1 июл 2017