Theoretical investigation of C-H hydroxylation by (N4Py)FeIV=O2+ :: An oxidant more powerful than p450?
Theoretical investigation of C-H hydroxylation by (N4Py)FeIV=O2+ :: An oxidant more powerful than p450?
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DOI：
10.1021/ja0512428
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发表时间：
2005-06-08
影响因子：
15
通讯作者：
Shaik, S
中科院分区：
文献类型：
--
作者：
Kumar, D;Hirao, H;Shaik, S
由中性五齿 N5 配体支持的合成非血红素氧铁 (IV) 氧化剂对 CH 羟基化的 DFT 计算表明，该试剂本质上比 P450 的化合物 I 更具反应性。这种非血红素铁氧化剂预计会表现出立体选择性反应、强溶剂效应，并涉及自旋态交叉的多态反应性。
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.