Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core

Authors
Ruiz, E Rodriguez-Fortea, A Alemany, P Alvarez, S
Citation
E. Ruiz et al., Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core, POLYHEDRON, 20(11-14), 2001, pp. 1323-1327
Citations number
31
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
POLYHEDRON
ISSN journal
02775387 → ACNP
Volume
20
Issue
11-14
Year of publication
2001
Pages
1323 - 1327
Database
ISI
SICI code
0277-5387(20010530)20:11-14<1323:DFSOTE>2.0.ZU;2-5
Abstract
A density functional study of the exchange coupling in two complexes with c ubane structure is presented. One of them can be considered as a pair of bi nuclear hydroxo-bridged Cu(II) complexes and the second one is an alkoxo-br idged distorted cubane with S-4 symmetry. In the former complex, the ferrom agnetic coupling is due to the nature of the hydroxo bridges, whereas in th e latter the distortion of the Cu4O4 core induces ferromagnetic couplings d espite the usual antiferromagnetic behavior expected for the alkoxo bridges . (C) 2001 Elsevier Science Ltd. All rights reserved.