TY - JOUR
T1 - Theoretical investigation of C-H hydroxylation by (N4Py)Fe IV=O2+
T2 - An oxidant more powerful than P450?
AU - Kumar, Devesh
AU - Hirao, Hajime
AU - Que Jr., Lawrence
AU - Shaik, Sason
PY - 2005/6/8
Y1 - 2005/6/8
N2 - 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. Copyright © 2005 American Chemical Society.
AB - 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. Copyright © 2005 American Chemical Society.
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U2 - 10.1021/ja0512428
DO - 10.1021/ja0512428
M3 - RGC 21 - Publication in refereed journal
C2 - 15926822
SN - 0002-7863
VL - 127
SP - 8026
EP - 8027
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 22
ER -