How Does the Axial Ligand of Cytochrome P450 Biomimetics Influence the Regioselectivity of Aliphatic versus Aromatic Hydroxylation?

A Density Functional Study of the Factor

A Density Functional Study of the Factors That Influence the Regioselectivity of Toluene Hydroxylation by Cytochrome P450 Enzymes

✍ Carina Hazan; Devesh Kumar; Sam P. de Visser; Sason Shaik 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 203 KB

## Abstract Density functional theory calculations have been performed to elucidate the factors that influence the regioselectivity of toluene hydroxylation by a model of the active species of cytochrome P450 enzymes, so‐called Compound I (Cpd I). Cpd I can hydroxylate the benzylic C–H and generate