A series of copper three compounds were studied with the general formula CunLm (n = 2, 4, or 5; m = 2 or 3) where L is a pentadentate pyridyl amidate-based ligand, and the copper atoms are either in a fully cupric state or are in a mixture of copper(I) and copper(II) centers. The SQUID magnetization of each compound was measured from 2 K to 300 K. The electronic structure of each compound was examined using density functional theory calculations. The unbridged dicopper Cu2L2 compound exhibited weak ferromagnetic coupling. The di-hydroxy bridged, tetracupric Cu4L2 compound exhibited strong antiferromagnetic coupling that was predicted incorrectly with BS-DFT and required multireference methods for accurate prediction. In the case of the mixed-oxidation state Cu5L3 compound, a trapped-valence Cu(I)2Cu(II)3 state was implicated by analysis of the spin density. In the pentanuclear copper compound the three Cu(II) centers formed a μ3-oxo triangular arrangement and exhibited significant spin-frustration. Adequately fitting the magnetic behavior of this compound required the inclusion of antisymmetric exchange coupling terms in addition to the standard isotropic exchange to account for antiferromagnetic coupling.

Electronic structure and magnetism of a series of multicopper compounds with pyridyl amide-based ligands

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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