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DFT Modelling of the Magnetic Coupling in a Di‐ and in a Trinuclear Robson‐Type Complexes of Cu II
Author(s) -
Labéguerie Pierre,
Rohmer MarieMadeleine,
Bénard Marc
Publication year - 2009
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200900003
Subject(s) - chemistry , hamiltonian (control theory) , inductive coupling , formalism (music) , crystallography , coupling (piping) , copper , computational chemistry , condensed matter physics , quantum mechanics , physics , organic chemistry , mechanical engineering , art , mathematical optimization , musical , mathematics , engineering , visual arts
DFT/B3LYP calculations are able to reproduce the magnetic behaviour of dinuclear complexes of Cu II 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 Cu II Cu II Cu II framework. At variance with the tentative fit deduced from experiment, the calculations suggest that the coupling along the three magnetic centers could be weak.