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oai:recercat.cat:2445/207902025-11-19T20:35:41Zcom_2072_1057col_2072_478796col_2072_478917col_2072_478933

00925njm 22002777a 4500 dc Deumal i Solé, Mercè author Ribas Ariño, Jordi author Robb, Michael A. author Ribas Gispert, Joan author Novoa Vide, Juan J. author 2011-11-18T12:48:36Z 2011-11-18T12:48:36Z 2004 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. Magnetisme Cristalls moleculars Química quàntica Magnetism Molecular crystals Quantum chemistry 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