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
N1 - Funding Information:
K.Y. acknowledges the Nanotechnology Support Project of the Ministry of Culture, Sports, Science and Technology of Japan (MEXT), the Joint Project of Materials Synthesis of MEXT, and CREST of Japan Science and Technology Cooperation for their support of this work. W.N. is supported by the Ministry of Science and Technology of Korea through Creative Research Initiative Program.
PY - 2006/4
Y1 - 2006/4
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 -