Kumar Devesh, Hirao Hajime, Que Lawrence, Shaik Sason
Department of Organic Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel.
J Am Chem Soc. 2005 Jun 8;127(22):8026-7. doi: 10.1021/ja0512428.
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.
由中性五齿N5配体支持的合成非血红素氧代铁（IV）氧化剂对C-H羟基化的密度泛函理论（DFT）计算表明，该试剂本质上比细胞色素P450的化合物I更具反应活性。预计这种非血红素铁氧化剂将表现出立体选择性反应、强烈的溶剂效应，并涉及自旋态交叉的多态反应性。
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