Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets

Journal of the American Chemical Society
Leonardo H R Dos SantosPiero Macchi

Abstract

The accurate electron density distribution and magnetic properties of two metal-organic polymeric magnets, the quasi-one-dimensional (1D) Cu(pyz)(NO3)2 and the quasi-two-dimensional (2D) [Cu(pyz)2(NO3)]NO3·H2O, have been investigated by high-resolution single-crystal X-ray diffraction and Density Functional Theory calculations on the whole periodic systems and on selected fragments. Topological analyses, based on Quantum Theory of Atoms in Molecules, enabled the characterization of possible magnetic exchange pathways and the establishment of relationships between the electron (charge and spin) densities and the exchange-coupling constants. In both compounds, the experimentally observed anti-ferromagnetic coupling can be quantitatively explained by the Cu-Cu super-exchange pathway mediated by the pyrazine bridging ligands, via a σ-type interaction. From topological analyses of experimental charge-density data, we show for the first time that the pyrazine tilt angle does not play a role in determining the strength of the magnetic interaction. Taken in combination with molecular orbital analysis and spin density calculations, we find a synergistic relationship between spin delocalization and spin polarization mechanisms and that b...Continue Reading

References

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Mar 12, 2015·The Journal of Physical Chemistry. a·Leonardo H R Dos SantosPiero Macchi

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Citations

Mar 1, 2018·Chemistry : a European Journal·Alessandro GenoniSimon Grabowsky
Aug 2, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Carlo GattiLeonardo Lo Presti
Oct 1, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Emma Kirkman-DavisJan L Wikaira
Dec 24, 2018·Physical Chemistry Chemical Physics : PCCP·Benjamin M HuddartJamie L Manson
Aug 5, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Giovanna BrunoCarlo Gatti
Aug 20, 2019·Chemistry : a European Journal·Kasper Tolborg, Bo B Iversen
Feb 2, 2018·Inorganic Chemistry·Mariusz KubusKarl W Krämer

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