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Pronounced Axial Thiolate Ligand Effect on the Reactivity of High-Valent Oxo−Iron Porphyrin Intermediate

✍ Scribed by Urano, Yasuteru; Higuchi, Tsunehiko; Hirobe, Masaaki; Nagano, Tetsuo

Book ID
127224407
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
125 KB
Volume
119
Category
Article
ISSN
0002-7863

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## Abstract The effect of axial ligands on the reactivity of high‐valent iron(IV) oxo‐porphyrins (Compound I) was investigated using the B3LYP hybrid density functional method. We studied alkane hydroxylation using four models: Compound I with thiolate, imidazole, phenolate, and chloride anions as