The compounds ScCl 3 ·3H 2 O (SCTH) and [{Sc(H 2 O) 5 ( μ -OH)} 2 ]Cl 4 ·2H 2 O (SCOH), have been synthesised and characterised by single-crystal XRD, 45 Sc NMR spectroscopy and DFT calculations, with the crystal structure of SCTH reported here for the first time. From 45 Sc NMR measurements under static and MAS conditions, both chemical shift and quadrupolar coupling parameters have been determined. The quadrupolar coupling constants χ 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.

中文翻译：

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氯化dium水合物ScCl3·3H2O和Sc2Cl4（OH）2·12H2O的合成及其X射线衍射，45Sc NMR光谱和DFT计算的表征

合成了化合物ScCl 3·3H 2 O（SCTH）和[{Sc（H 2 O）5（μ-OH）} 2] Cl 4·2H 2 O（SCOH），并通过单晶XRD进行了表征， 45 Sc NMR光谱和DFT计算，其中首次报道了SCTH的晶体结构。通过在静态和MAS条件下的45 Sc NMR测量，已经确定了化学位移和四极耦合参数。SCTH中八面体协调的TH位点的四极耦合常数χ对于Sc（1）为2.0±0.1 MHz，对于Sc（2）为3.81±0.05 MHz。对于SCOH，单个scan位点的七配位构成一个不太对称的电子环境，发现14.68±0.05 MHz。静态SCTH结构的DFT计算始终高估了四极耦合常数，