A theoretical study for the linear free energy relationship of CH bond activation and the role of the axial ligand in cytochrome P450 model complexes
Soobin Kwon,
Yun‐Cheol Choi,
Yongho Kim
Abstract:Hydrogen abstraction is essential for CH bond activation by Compound I in cytochrome P450 and is influenced by various factors, including spin states, bond dissociation energies of the CH and FeOH bonds, axial ligands, and quantum mechanical tunneling. The role of axial ligands has been extensively studied, but it is still not fully understood. To explore their role, we used density functional theory calculations to determine whether a linear free energy relationship is established for the hydrogen transfer… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.