Theoretical investigation of C-H hydroxylation by (N4Py)Fe IV=O2+: An oxidant more powerful than P450?

Devesh Kumar, Hajime Hirao, Lawrence Que, Sason Shaik

Research output: Contribution to journalArticlepeer-review

158 Scopus citations


DFT calculations of C-H hydroxylation by a synthetic nonheme oxoiron(IV) oxidant supported by a neutral pentadentate N5 ligand show that this reagent is intrinsically more reactive than compound I of P450. This nonheme iron oxidant is predicted to exhibit stereoselective reactions, strong solvent effect, and involve multistate reactivity with spin-state crossing.

Original languageEnglish (US)
Pages (from-to)8026-8027
Number of pages2
JournalJournal of the American Chemical Society
Issue number22
StatePublished - Jun 8 2005

Fingerprint Dive into the research topics of 'Theoretical investigation of C-H hydroxylation by (N4Py)Fe <sup>IV</sup>=O<sup>2+</sup>: An oxidant more powerful than P450?'. Together they form a unique fingerprint.

Cite this