Brüx Daniel, Ebel Ben, Pelzer Niklas, Kalf Irmgard, Kleemiss Florian
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074, Aachen, Germany.
Chemistry. 2025 Mar 6;31(14):e202404017. doi: 10.1002/chem.202404017. Epub 2025 Jan 8.
In this study, we present the first experimental determination of the spin state of transition metal complexes by using Hirshfeld Atom Refinement. For the demonstration, the two iron(II) complexes, (NH)Fe(SO) ⋅ 6 HO and lFe(pic)jCl ⋅ EtOH were investigated. The method involves the refinement using wavefunctions of different spin multiplicity and comparison against experimental diffraction data by means of refinement indicators and residual electron density. Our results show a clear distinction between high-spin and low-spin configurations, even for compounds with spin-crossover behavior. The presented work demonstrates the potential of Hirshfeld Atom Refinement for the experimental determination of spin states in transition metal complexes.
在本研究中，我们首次通过使用 Hirshfeld 原子精修法对过渡金属配合物的自旋态进行了实验测定。为作演示，对两种铁（II）配合物（NH）Fe（SO）·6HO 和 lFe（pic）jCl·EtOH 进行了研究。该方法涉及使用不同自旋多重性的波函数进行精修，并通过精修指标和残余电子密度与实验衍射数据进行比较。我们的结果表明，即使对于具有自旋交叉行为的化合物，高自旋和低自旋构型之间也存在明显区别。所展示的工作证明了 Hirshfeld 原子精修法在实验测定过渡金属配合物自旋态方面的潜力。
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