Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study
Top Cited Papers
- 26 January 2001
- journal article
- research article
- Published by Wiley in Chemistry – A European Journal
- Vol. 7 (3) , 627-637
Abstract
A computational study of the exchange coupling is presented for a selected sample of carboxylato‐bridged dinuclear copper(II) compounds. Model calculations have been used to examine the influence of several factors on the coupling constants: a) the electron‐withdrawing power of the bridging ligands; b) the nature of the axial ligands; c) the number of bridging carboxylato groups; d) some structural distortions frequently found in this family of compounds; and e) the coordination mode of the carboxylato bridge. Coupling constants calculated for some complete structures, as determined by X‐ray diffraction, are in excellent agreement with experimental data, confirming the ability of the computational strategy used in this work to predict the coupling constant for compounds for which experimental data are not yet available.Keywords
This publication has 107 references indexed in Scilit:
- Theoretical search for new ferromagnetically coupled transition metal complexesChemical Communications, 1998
- Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal ComplexesInorganic Chemistry, 1997
- Valence electron delocalization in polynuclear iron-sulfur clustersJBIC Journal of Biological Inorganic Chemistry, 1996
- Magneto-structural correlation in dimeric copper(II) benzoatesActa crystallographica Section B, Structural science, crystal engineering and materials, 1992
- Characterization of [4Fe-4Se]2+/3+ high-potential iron-sulfur protein from Chromatium vinosumBiochemistry, 1988
- A model for the spin states of high-potential iron-sulfur [Fe4S4]3+ proteinsInorganic Chemistry, 1988
- X.alpha.-SW calculations of the electronic structure and magnetic properties of exchange-coupled transition-metal clusters. 2. .mu.-Carbonato-bridged copper (II) dimersInorganic Chemistry, 1988
- Magnetochemistry of copper(II): exchange interactions in catenated acetatodiamminebromocopperInorganic Chemistry, 1986
- Structure and magnetism of bis(propionato)-p-toluidinecopper(II), a cupric carboxylate adduct with a one-dimensional polymeric structureJournal of the American Chemical Society, 1973
- Magnetic properties of some paramagnetic crystals at low temperaturesProceedings of the Royal Society of London. A. Mathematical and Physical Sciences, 1951