title: Design and Magnetic Properties of a Mononuclear Co(II) Single Molecule Magnet and Its Antiferromagnetically Coupled Binuclear Derivative.
abstract: The preparations of related mononuclear and binuclear Co(II) complexes with a quasi-identical local C3vsymmetry using a cryptand organic ligand are reported. The mononuclear complex behaves as a single molecule magnet (SMM). A relatively weak antiferromagnetic exchange coupling (J) of the same order of magnitude as the local magnetic anisotropy (D) is determined experimentally and theoretically for the binuclear complex. The weak magnitude of the antiferromagnetic exchange coupling, analyzed using a combination of broken-symmetry density functional theory and wave function based calculations, is ascribed to the weak overlap between the singly occupied orbitals because of the local C3vsymmetry of the Co(II) ions; the organic ligand was found to contribute to the exchange coupling as the azido bridge that directly links the Co(II) ions. Calculation of the energy and wave functions of the spin states for the binuclear complex, in the general case, allows analysis of the effect of the |J/D| ratio on the magnetic behavior of the binuclear complex and prediction of the optimum range of values for the complex to behave as two weakly interacting SMMs.
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.|Lebanese University, Inorganic & Environmental Chemistry Laboratory (IECL), Faculty of Sciences I, Hadath, Lebanese University , Beirut, Lebanon.
authors.forename: Fatima
authors.initials: F
authors.lastname: El-Khatib
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Cahier
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Feng
authors.identifier: http://orcid.org/0000-0001-8606-8628
authors.initials: F
authors.lastname: Shao
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Maurici
authors.initials: M
authors.lastname: López-Jordà
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Régis
authors.initials: R
authors.lastname: Guillot
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Rivière
authors.affiliation: Lebanese University, Inorganic & Environmental Chemistry Laboratory (IECL), Faculty of Sciences I, Hadath, Lebanese University , Beirut, Lebanon.
authors.forename: Hala
authors.initials: H
authors.lastname: Hafez
authors.affiliation: Lebanese University, Inorganic & Environmental Chemistry Laboratory (IECL), Faculty of Sciences I, Hadath, Lebanese University , Beirut, Lebanon.
authors.forename: Zeinab
authors.initials: Z
authors.lastname: Saad
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Jean-Jacques
authors.initials: JJ
authors.lastname: Girerd
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, Université Toulouse III , 118 route de Narbonne, 31062 Toulouse, France.
authors.forename: Nathalie
authors.initials: N
authors.lastname: Guihéry
authors.affiliation: Institut de Chimie Moléculaire et des Matériaux d'Orsay, CNRS, Université Paris Sud , Université Paris Saclay, 91405 Orsay Cedex, France.
authors.forename: Talal
authors.identifier: http://orcid.org/0000-0002-9311-3463
authors.initials: T
authors.lastname: Mallah