Experimental Spin State Determination of Iron(II) Complexes by Hirshfeld Atom Refinement
Daniel Brüx1, Ben Ebel1, Niklas Pelzer1
1Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074, Aachen, Germany.
Abstract:
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, (NH4)2Fe(SO4)2 ⋅ 6 H2O and lFe(pic)3jCl2 ⋅ 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.
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