Next Article in Journal / Special Issue
Restricting Magnetic Interaction Pathways in Polyoxometalate Salts of Cationic Nitronyl Nitroxide Free Radicals
Previous Article in Journal / Special Issue
N-Salicylideneamine Derivatives with TEMPO Substituents
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,*
Received: 8 April 2004; Accepted: 1 May 2004 / Published: 31 August 2004
(This article belongs to the Special Issue Ferromagnetic Organic Radicals)
Download PDF [758 KB, uploaded 18 June 2014]
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.

Export to BibTeX |
EndNote


MDPI and ACS Style

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.

AMA Style

Deumal M, Ribas-Ariño J, Robb MA, Ribas J, Novoa JJ. 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(9):757-770.

Chicago/Turabian Style

Deumal, Mercè; Ribas-Ariño, Jordi; Robb, Michael A.; Ribas, Joan; Novoa, Juan J. 2004. "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 9, no. 9: 757-770.


Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert