title: Exchange interactions in azido-bridged ligand Ni(II) complexes: a theoretical analysis.
abstract: The exchange-coupling constants in dinuclear 1,1-azidonickel(II) complexes and in one tetranuclear complex have been analyzed by using electronic structure calculations based on density functional theory. The calculated J values show a correlation with the Ni-N-Ni angle; however, the available experimental data do not present a correlation between both magnitudes. Hence, new fitting procedures were carried out to obtain a new set of fitted exchange-coupling constants for all of the reported complexes. These new values show a better correlation with the Ni-N-Ni angle close to that found with theoretical methods; however, the calculated values are slightly overestimated. Experimental and theoretical results indicate that, in the range of the experimental values of the Ni-N-Ni angle (90-105 degrees), the strength of the ferromagnetic coupling increases for larger Ni-N-Ni bond angles.
authors.affiliation: Departament de Química Inorgànica, Institut de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
authors.forename: Gabriele
authors.initials: G
authors.lastname: Manca
authors.forename: Joan
authors.initials: J
authors.lastname: Cano
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
mesh_terms: D001386:Azides / Q000737:chemistry*; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: D001386:Azides; D008024:Ligands; D009942:Organometallic Compounds; D009532:Nickel