How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin pi-cation radicals in alkane hydroxylation: a computational study

Journal of Inorganic Biochemistry
Takashi KamachiKazunari Yoshizawa

Abstract

The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin pi-cation radicals, (Porp)(+.)Fe(IV)(O)(X) (X=OH(-), AcO(-), Cl(-), and CF(3)SO(3)(-)), in alkane hydroxylation is investigated by B3LYP DFT calculations. The electron-donating ability of anionic axial ligands influences the activation energy for the alkane hydroxylation by the iron(IV)-oxo intermediates and the Fe-O bond distance of the iron-oxo species in transition state.

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Citations

Jul 24, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Madhavan Jaccob, Gopalan Rajaraman
May 22, 2020·Physical Chemistry Chemical Physics : PCCP·Zhifeng MaMasahiko Hada

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