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Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper( II ) Binuclear Complexes
Author(s) -
Cabrero Jesús,
de Graaf Coen,
Bordas Esther,
Caballol Rosa,
Malrieu JeanPaul
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200204167
Subject(s) - ferromagnetism , antiferromagnetism , copper , coupling (piping) , condensed matter physics , spin (aerodynamics) , bridge (graph theory) , coupling constant , inductive coupling , exchange interaction , chemistry , coordination complex , work (physics) , crystallography , materials science , physics , metal , thermodynamics , metallurgy , quantum mechanics , medicine , organic chemistry
It is well‐known that the azido bridge gives rise antiferromagnetic (AF) or ferromagnetic (F) coupling depending on its coordination mode, namely end‐to‐end or end‐on, respectively. The aim of the present work is to analyse the factors contributing to this different magnetic behaviour. The difference dedicated configuration interaction (DDCI) method is applied to several binuclear Cu II azido‐bridged models with both types of coordination. In end‐on complexes, the direct exchange and the spin polarisation contributions are found to be responsible for the ferromagnetic coupling. In end‐to‐end complexes, both the direct exchange and the spin polarisation are small and the leading term is the antiferromagnetic dynamical polarisation contribution. The most relevant physical effects are included in the DDCI calculations so that good quantitative agreement is reached for the coupling constant as well as the spin densities.