title: Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.
abstract: A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).
authors.affiliation: Departament de Química Inorgànica and Centre de Recerca en Química Teòrica (CeRQT), Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.forename: Joan
authors.initials: J
authors.lastname: Cano
authors.forename: Santiago
authors.initials: S
authors.lastname: Alvarez
authors.forename: Andrea
authors.initials: A
authors.lastname: Caneschi
authors.forename: Dante
authors.initials: D
authors.lastname: Gatteschi