Single-point DFT calculations disclose a strong delocalization of the spin density over the tetranuclear unit. Magnetic susceptibility measurements on this MOF in the temperature range of 1.8–300 K reveal a ferromagnetic interaction ( J = +20 cm –1) between the neighboring copper(II) ions. The obtained product is composed of diamandoid tetracopper(II) cages and monocopper(II) units that are assembled, via the diamandoid μ-PTA═O linkers, into an intricate 3D net with an nbo topology. This work describes an unexpected generation of a new 3D metal–organic framework (MOF), n♲ nCl-EtOH♲.5 nH 2O, from copper(II) chloride and 1,3,5-triaza-7-phosphaadamantane 7-oxide (PTA═O).
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