American Chemical Society
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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

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posted on 2016-02-20, 19:16 authored by Saskia Speed, Ramon Vicente, Daniel Aravena, Eliseo Ruiz, Olivier Roubeau, Simon J. Teat, M. Salah El Fallah
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 [Cu6(μ-bdmap)33-Ph-PO3)23–O···H···μ3–O)­(ClO4)2(H2O)]·5H2O (1) and [Cu6(μ-bdmap)33-t-Bu-PO3)23–O···H···μ3–O)­(μ1,3-dca)­(dca)­(H2O)]·6H2O (2) (Ph-H2PO3 = phenylphosphonic acid, t-Bu-H2PO3 = 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 [μ3–O···H···μ3–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.