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Title: | 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 |
Author: | Deumal i Solé, Mercè Ribas Ariño, Jordi Robb, Michael A. Ribas Gispert, Joan Novoa Vide, Juan J. |
Keywords: | Magnetisme Cristalls moleculars Química quàntica Magnetism Molecular crystals Quantum chemistry |
Issue Date: | 2004 |
Publisher: | MDPI Publishing |
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. |
Note: | Reproducció del document publicat a: http://dx.doi.org/10.3390/90900757 |
It is part of: | Molecules 2004, 9(9), 757-770 |
URI: | http://hdl.handle.net/2445/20790 |
Related resource: | http://dx.doi.org/10.3390/90900757 |
ISSN: | 1420-3049 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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