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• W2029076854 abstract "Exchange coupling constants for di-μ-oxo-bridged copper(II) dimers with varying Cu−O−Cu bond angles have been calculated by means of density functional, broken symmetry (BS) techniques. The surprinsingly large ferromagnetism recently computed by Ruiz et al. [Chem. Commun. 1998, 2767] for such model complexes has been rationalized within the framework of Kahn's valence bond model of molecular magnetism, although with a new twist. In effect, by defining and using the quantity ΔP2(dxz), the difference of squared copper triplet and BS spin populations, we show that Kahn's (supposedly) antiferromagnetic term can turn out ferromagnetic, as exemplified in a spectacular way for the title compound." @default.
• W2029076854 created "2016-06-24" @default.
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• W2029076854 date "2000-02-18" @default.
• W2029076854 modified "2023-09-25" @default.
• W2029076854 title "Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers: A Valence Bond/Broken Symmetry Approach" @default.
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• W2029076854 doi "https://doi.org/10.1021/jp993535r" @default.
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