Probing the Compound I-like Reactivity of a Bare High-Valent Oxo Iron Porphyrin Complex: The Oxidation of Tertiary Amines

Effect of the axial cysteine ligand on t

Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): A theoretical study

✍ Yoong-Kee Choe; Shigeru Nagase 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 454 KB 👁 1 views

## 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