Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450

Chunsen Li, Wei Wu*, Devesh Kumar, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

This paper presents DFT calculations of C-H hydroxylation of N,N-dimethylaniline by Compound I (Cpd I) of cytochrome P450. The reaction involves two processes nascent from the two spin states of Cpd I, the low-spin (LS) and high-spin (HS) states. The calculations demonstrate that the kinetic isotope effects (KIEs) of the two processes are very different, and only KIELS fits the experimental datum. As such, KIE can be a sensitive probe of spin state reactivity.

Original languageEnglish
Pages (from-to)394-395
Number of pages2
JournalJournal of the American Chemical Society
Volume128
Issue number2
DOIs
StatePublished - 18 Jan 2006

Fingerprint

Dive into the research topics of 'Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450'. Together they form a unique fingerprint.

Cite this