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Molecules 2004, 9(9), 757-770; doi:10.3390/90900757
Article

A First-Principles Analysis of the Magnetism of CuII Polynuclear Coordination Complexes: the Case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4•2.5H2O

1,* , 1, 2, 3 and 1,*
1 Departament de Química Física, Facultat de Química, and CERQT, Parc Cientìfic, Universitat de Barcelona, Av. Diagonal, 647, 08028-Barcelona, Spain 2 Department of Chemistry, Imperial College London, SW7 2AZ, London, UK 3 Department de Química Inorgànica, Facultat de Química, Universitat de Barcelona, Av. Diagonal, 647, 08028-Barcelona, Spain 4 Associate Member of the CEPBA-IBM Research Institute, Barcelona, Spain
* Authors to whom correspondence should be addressed.
Received: 8 April 2004 / Accepted: 1 May 2004 / Published: 31 August 2004
(This article belongs to the Special Issue Ferromagnetic Organic Radicals)
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Abstract

The magnetic structure of the [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4·2.5 H2Ocrystal — using fractional coordinates determined at room-temperature — has beenanalysed in detail. This analysis has been carried out by extending our first principlesbottom-up theoretical approach, which was initially designed to study through-spacemagnetic interactions, to handle through-bond magnetic interactions. The only input datarequired by this approach are the values of the computed JAB exchange parameters for allthe unique pairs of spin-containing centres. The results allow the magnetic structure ofthe crystal, which presents two types of isolated tetranuclear CuII clusters, to be definedin quantitative terms. Each of these clusters presents ferro and antiferromagneticinteractions, the former being stronger, although outnumbered by the latter. Thecomputed magnetic susceptibility curve shows the same qualitative features as theexperimental data. However, there are small differences that are presumed to beassociated with the use of room-temperature crystal coordinates.
Keywords: Molecular magnetism; through-bond interactions; CuII clusters; magnetic susceptibility curves; theoretical studies. Molecular magnetism; through-bond interactions; CuII clusters; magnetic susceptibility curves; theoretical studies.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Deumal, M.; Ribas-Ariño, J.; Robb, M.A.; Ribas, J.; Novoa, J.J. A First-Principles Analysis of the Magnetism of CuII Polynuclear Coordination Complexes: the Case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4•2.5H2O. Molecules 2004, 9, 757-770.

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