Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods

被引：121

作者：

Neese, Frank ^{[1
]}

机构：

[1] Max Planck Inst Bioinorgan Chem, D-45470 Mulheim, Germany

来源：

JOURNAL OF INORGANIC BIOCHEMISTRY | 2006年 / 100卷 / 04期

关键词：

Fe(IV)-oxo; high-valent iron; density functional theory; ab initio methods; spectroscopy;

D O I：

10.1016/j.jinorgbio.2006.01.020

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The structure, energies and spectroscopic properties of a simple [FeO(NH3)(5)](2+) model with ground states (3)A(2g) and (5) A(1g) (in approximate C-4v symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states. (c) 2006 Elsevier Inc. All rights reserved.

引用

页码：716 / 726

页数：11

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