Spin and charge densities in simple water-bridged TM-dimer complexes using a combination of polarized neutrons and X-ray diffraction
In this proposal our intention is to collect flipping ratios in order to obtain magnetisation densities. The group of compounds that we focus on in this work are structurally simple water- and pivalate-bridged transition metal dimer complexes. Despite their structural similarity, these compounds display fundamentally different magnetic coupling schemes such that i.e. analogues with Co may be ferromagnetically coupled while the Ni analogue is antiferromagnetic. With different ligands, the situation may be reversed. In parallel to these experiments we are already carrying out single-crystal X-ray diffraction with the same compounds at very low temperature at a dedicated synchrotron beam line at SPring8 and with the flipping ratios at hand we will co-refine multipole models of spin and charge densities (directly from measured flipping ratios and structure factors) for these compounds. The properties of these densities, derived using for instance Atoms in Molecules tools, will be correlated to the extensive magnetic properties already measured on this class of compounds, with the hope to see new connections between magnetism and spin/charge densities.
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OVERGAARD Jacob; DAMGAARD MOELLER Emil; EIKELAND Espen; FABELO ROSA Oscar Ramon; HATHWAR Venkatesha Rama; MORTENSEN Anna Zink and STUNAULT Anne. (2014). Spin and charge densities in simple water-bridged TM-dimer complexes using a combination of polarized neutrons and X-ray diffraction. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-51-498
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