Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/20790
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
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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