Issue 20, 2010

Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

Abstract

The inclusion of additional metal atoms in Fe4 butterfly complexes drastically modifies their magnetic properties. Exchange interactions of a Fe4Y2 complex have been calculated using theoretical methods based on density functional theory. The calculated values are in good agreement with experimental data showing that the change in the nature of bridging ligands induces a dramatic decrease of the antiferromagnetic wing–body interaction while the body–body interaction between the two central iron atoms is ferromagnetic. Finally, we propose a new tool to facilitate the understanding of the magnetic properties in polynuclear iron complexes. Magnetostructural maps allow us to correlate the calculated exchange coupling constants with metal–metal distances for the dinuclear or polynuclear iron complexes that we have studied.

Graphical abstract: Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

Supplementary files

Article information

Article type
Paper
Submitted
07 Dec 2009
Accepted
15 Feb 2010
First published
24 Mar 2010

Dalton Trans., 2010,39, 4832-4837

Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

S. Gomez-Coca, T. Cauchy and E. Ruiz, Dalton Trans., 2010, 39, 4832 DOI: 10.1039/B925699G

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