title: Hexanuclear copper(II) cages built on a central {μ3-O···H···μ3-O} moiety, 1,3-bis(dimethylamino)-2-propanolato and capping R-phosphonates: crystal structures, magnetic behavior, and DFT studies.
abstract: The syntheses, structural characterization, and magnetic behavior of two new hexanuclear copper(II) complexes derived from R-phosphonic acids and 1,3-bis(dimethylamino)-2-propanol (Hbdmap) with formulas [Cu(6)(μ-bdmap)(3)(μ(3)-Ph-PO(3))(2)(μ(3)-O···H···μ(3)-O)(ClO(4))(2)(H(2)O)]·5H(2)O (1) and [Cu(6)(μ-bdmap)(3)(μ(3)-t-Bu-PO(3))(2)(μ(3)-O···H···μ(3)-O)(μ(1,3)-dca)(dca)(H(2)O)]·6H(2)O (2) (Ph-H(2)PO(3) = phenylphosphonic acid, t-Bu-H(2)PO(3) = tert-butylphosphonic acid, dca = dicyanamide) are reported. Compounds 1 and 2 are hexanuclear 3.111 R-phosphonate(2-)/1,3-bis(dimethylamino)-2-propanolato(1-) cages including in the center the [μ(3)-O···H···μ(3)-O](3-) unit. The temperature dependence of the magnetic properties of 1 and 2 clearly indicates an overall strong antiferromagnetic coupling confirmed by DFT calculations.
authors.affiliation: Departament de Química Inorgànica, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain.
authors.forename: Saskia
authors.initials: S
authors.lastname: Speed
authors.forename: Ramon
authors.initials: R
authors.lastname: Vicente
authors.forename: Daniel
authors.initials: D
authors.lastname: Aravena
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.forename: Olivier
authors.initials: O
authors.lastname: Roubeau
authors.forename: Simon J
authors.initials: SJ
authors.lastname: Teat
authors.forename: M Salah
authors.initials: MS
authors.lastname: El Fallah
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D063065:Organophosphonates / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D056831:Coordination Complexes; D063065:Organophosphonates; D003300:Copper