具有高自旋基态的高反应性非血红素 Fe(IV)=O 配合物的理论预测。

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

机构信息

Department of Bioinspired Science, Ewha Womans University, Seoul 120-750, Korea.

出版信息

Chem Commun (Camb). 2010 Jul 7;46(25):4511-3. doi: 10.1039/c0cc00292e. Epub 2010 May 18.

PMID:20485734

Abstract

Computations show that a non-heme iron(iv)-oxo complex with a trigonal bipyramidal structure, (Me(6)TREN)Fe(IV)=O, 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, has a triplet ground state and a high H-abstraction barrier.

摘要

计算表明，具有三角双锥结构的非血红素铁（IV）-氧络合物(Me(6)TREN)Fe(IV)=O具有五重态基态和从环己烷中提取 H 的低活化势垒，而其钌类似物(Me(6)TREN)Ru(IV)=O具有三重态基态和高 H 提取势垒。