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Bräuniger, Thomas; Bielec, Philipp; Zeman, Otto E. O.; Moudrakovski, Igor L.; Hoch, Constantin and Schnick, Wolfgang (2021): Synthesis of the scandium chloride hydrates ScCl3 center dot 3H(2)O and Sc2Cl4(OH)(2)center dot 12H(2)O and their characterisation by X-ray diffraction, Sc-45 NMR spectroscopy and DFT calculations. In: Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences, Vol. 76, No. 3-4: pp. 217-225

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The compounds ScCl3 center dot 3H(2)O (SCTH) and [{Sc(H2O)(5)(mu-OH)}(2)]Cl-4 center dot H2O (SCOH), have been synthesised and characterised by single-crystal XRD, Sc-45 NMR spectroscopy and DFT calculations, with the crystal structure of SCTH reported here for the first time. From Sc-45 NMR measurements under static and MAS conditions, both chemical shift and quadrupolar coupling parameters have been determined. The quadrupolar coupling constants chi for the octahedrally coordinated scandium sites in SCTH are 2.0 +/- 0.1 MHz for Sc(1) and 3.81 +/- 0.05 MHz for Sc(2). For SCOH, where the hepta- coordination of the single scandium site constitutes a less symmetric electronic environment, 14.68 +/- 0.05 MHz was found. DFT calculations for the static SCTH structure consistently overestimate the quadrupolar coupling constants, indicating the possible presence of crystal water dynamics on the NMR time scale.

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