Year: 2024
Type: article
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, (NH 4 ) 2 Fe(SO 4 ) 2 ⋅ 6 H 2 O and lFe(pic) 3 jCl 2 ⋅ 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.
Source: Chemistry - A European Journal
Authors: Daniel Brüx, Ben Ebel, Niklas Pelzer, Irmgard Kalf, Florian Kleemiss
Institution: RWTH Aachen University
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,640
Funder: RWTH Aachen University
OpenAlex ID: W4405714996