Magnetochemistry, Vol. 11, Pages 43: ESR and Mössbauer Spectroscopy of Iron(III) Spin Crossover Complexes Based on Pentadentate Schiff Base Ligands with Pseudohalide Coligands

Magnetochemistry doi: 10.3390/magnetochemistry11050043

Authors:
Rene Lucka
Besnik Elshani
Maximilian Seydi Kilic
Stephen Klimke
Christoph Krüger
Michael Menzel
Reinhard Stößer
Ján Titiš
Roman Boča
Franz Renz

Two iron(III) spin crossover complexes [Fe(5Cl-L)(NCS)] (1) and [Fe(5Cl-L)(NCSe)] (2) were synthesized with the pentadentate Schiff base ligand 5Cl-L and thiocyanato and selenocyanato as coligands. 5Cl-L, as an asymmetric {N3O2} donor Schiff base, was synthesized by a condensation reaction of 5-chlorosalicyladehyde using the asymmetric N-(2-aminoethyl)-1,3-propanediamine. The complexes exhibited a spin crossover at 280 (1) and 293 K (2), respectively, and were subjected to electron spin resonance (ESR) and Mössbauer spectroscopy at 77, 295 and 325 K. Ab initio CASSCF calculations followed by the NEVPT2 method were applied for predicting the g-tensor components as well as Mössbauer parameters.

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