Abstract
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.
Original language | English |
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Pages (from-to) | 751-754 |
Number of pages | 4 |
Journal | Journal of Inorganic Biochemistry |
Volume | 100 |
Issue number | 4 |
DOIs | |
State | Published - Apr 2006 |
Bibliographical note
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.
Keywords
- Alkane hydroxylation
- Cytochrome P450
- Density functional theory
- High-valent iron(IV)-oxo porphyrin
- Push effect