Theoretical predictions of a highly reactive non-heme Fe(IV)=O complex with a high-spin ground state

被引：25

作者：

Cho, Kyung-Bin ^{[3
]}

Shaik, Sason ^{[1
,2
]}

Nam, Wonwoo ^{[3
]}

机构：

[1] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel

[3] Ewha Womans Univ, Dept Bioinspired Sci, Seoul 120750, South Korea

来源：

CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 25期

关键词：

HYDROGEN-ATOM ABSTRACTION; C-H HYDROXYLATION; FE-IV=O; SPECTROSCOPIC CHARACTERIZATION; OXYGENATION REACTIONS; ALKANE HYDROXYLATION; 2-STATE REACTIVITY; CORRELATION-ENERGY; DENSITY; LIGAND;

D O I：

10.1039/c0cc00292e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Computations show that a non-heme iron(IV)-oxo complex with a trigonal bipyramidal structure, [(Me(6)TREN)Fe(IV)=O](2+), has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, [(Me(6)TREN)Ru(IV)=O](2+), has a triplet ground state and a high H-abstraction barrier.

引用

页码：4511 / 4513

页数：3

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