- 作者: Pierre Lab?guerie, Marie-Madeleine Rohmer and Marc B?nard*
- 作者服務機構: Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177, CNRS-ULP, Strasbourg, France
- 中文摘要: DFT/B3LYP calculations are able to reproduce the magnetic behaviour of dinuclear complexes of CuII within the framework of the Heisenberg Hamiltonian. The trinuclear complexes recently characterized by Glaser et al from trinucleating Robson-type ligands provide an opportunity to extend the application of the broken symmetry formalism to a nonsymmetric CuIICuIICuII framework. At variance with the tentative fit deduced from experiment, the calculations suggest that the coupling along the three magnetic centers could be weak.
- 英文摘要: --
- 中文關鍵字: DFT calculations; Magnetism; Heisenberg Hamiltonian; CuII complexes; Robson-type ligands.
- 英文關鍵字: --