Work

The Role of Methyl Substitution in Spin Crossover of Fe(III) Complexes with Pentadentate Schiff Base Ligands

Year: 2025

Type: article

Abstract: A series of mononuclear complexes, [Fe(L5)(bylim)](BPh4), where L5 represents a pentadentate Schiff base ligand, bylim is 1-benzyl-1-imidazole, and BPh4− is the tetraphenylborate anion, was synthesized. The determined crystal structures indicate the absence of significant cooperative interactions, which influence the properties of the eventual spin transition. Changes in magnetic behavior induced by substitution of the pentadentate ligand were investigated through magnetic susceptibility measurements. It was found that only complexes containing a non-substituted secondary amino group exhibit some form of spin crossover, whereas the majority of those with a methyl substituent remain in the high-spin state across the entire measured temperature range (2–300 K). The changes induced by the substitution of the secondary amine group were further explored through theoretical calculations at DFT and CASSCF/NEVPT2 levels of theory. The topology and energetics of electron density and atomic charges were investigated through QT-AIM calculations.

Source: Inorganics

DOI: 10.3390/inorganics13020057

Authors: Ivan Nemec, Radovan Herchel

Institution: Palacký University Olomouc

Language: English

Topic: Magnetism in coordination complexes

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,654

Funder: Univerzita Palackého v Olomouci