TY - JOUR
T1 - How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation
T2 - A computational study
AU - Kamachi, Takashi
AU - Kouno, Tomohisa
AU - Nam, Wonwoo
AU - Yoshizawa, Kazunari
PY - 2006/4/1
Y1 - 2006/4/1
N2 - The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin π-cation radicals, (Porp)+{radical dot}FeIV(O)(X) (X = OH-, AcO-, Cl-, and CF3 SO3-), 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.
AB - The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin π-cation radicals, (Porp)+{radical dot}FeIV(O)(X) (X = OH-, AcO-, Cl-, and CF3 SO3-), 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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U2 - 10.1016/j.jinorgbio.2006.01.007
DO - 10.1016/j.jinorgbio.2006.01.007
M3 - Article
C2 - 16516298
AN - SCOPUS:33645882537
VL - 100
SP - 751
EP - 754
JO - Journal of Inorganic Biochemistry
JF - Journal of Inorganic Biochemistry
SN - 0162-0134
IS - 4
ER -