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Data for Experimental and theoretical electron density analysis of copper pyrazine nitrate quasi-low-dimensional quantum magnets
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Goddard, Paul (2016) Data for Experimental and theoretical electron density analysis of copper pyrazine nitrate quasi-low-dimensional quantum magnets. [Dataset]
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J. Am. Chem. Soc. 138, 2280 (2016).zip - Published Version Download (1930Kb) |
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 both determine the bulk magnetic behavior of these Cu(II)-pyz coordination polymers.
| Item Type: | Dataset | |||||||||||||||||||||||||||||||||||||||||||||
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| Subjects: | Q Science > QC Physics | |||||||||||||||||||||||||||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Electron distribution, Magnetism, Organic conductors | |||||||||||||||||||||||||||||||||||||||||||||
| Publisher: | Department of Physics, University of Warwick | |||||||||||||||||||||||||||||||||||||||||||||
| Official Date: | 4 February 2016 | |||||||||||||||||||||||||||||||||||||||||||||
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| Status: | Not Peer Reviewed | |||||||||||||||||||||||||||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||||||||||||||||||||||||||
| Access rights to Published version: | Open Access | |||||||||||||||||||||||||||||||||||||||||||||
| Description: | Data files correspond to data measured on a powder sample of [Cu(NO3)(pyz)2]NO3.H2O, using the EMU instrument at STFC ISIS Facility, Rutherford-Appleton Laboratory, UK. CPNH-data-fit-1pt48K.dat and CPNH-data-1pt48K-early-t.dat contain data used to generate both the raw example asymmetry spectra and fitted curve (using eq. 1) for [Cu(NO3)(pyz)2]NO3.H2O at 1.48 K, described in the text. CPNH-data-fit-2pt72K.dat contains data used to generate both the raw example asymmetry spectra and fitted curve (Gaussian fit) for [Cu(NO3)(pyz)2]NO3.H2O at 2.72 K, described in the text. CPNH-Frequency-Fixed-A-fit.dat contains the temperature dependence of fitted muon precession frequency using eq. 1. CPNH-Frequency-Fixed-A-fit.mfit contains the results of fitting the temperature-dependence of the precession frequency to the phenomenological function described in the text. |
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