Spin and charge densities in simple water-bridged TM-dimer complexes using a combination of polarized neutrons and X-ray diffraction
In this continuation proposal we again plan to collect flipping ratios in order to obtain magnetization densities. The two compounds that we focus on this time are structurally simple water- and pivalate-bridged transition metal dimer complexes. 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 spin and electron 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; FABELO ROSA Oscar Ramon; HATHWAR Venkatesha Rama; JOERGENSEN Mads and STUNAULT Anne. (2015). 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.5-51-502
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