A combined theoretical and experimental approach to determine the right choice of co-ligand to impart spin crossover in Fe(ii) complexes based on 1,3,4-oxadiazole ligands
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Abstract
We present the synthesis of two new novel tetradentate ligands based on 1,3,4-oxadiazole, 2-(2-pyridyl)-5-[N,N-bis(2-pyridylmethyl)aminomethyl]-1,3,4-oxadiazole (LTetraPy–ODA) and 2-(2-phenyl)-5-[N,N-bis(2-pyridylmethyl)aminomethyl]-1,3,4-oxadiazole (LTetraPh–ODA). The ligands were used to prepare six mononuclear complexes [FeII(LTetraPy–ODA)(NCE)] (C1–C3) and [FeII(LTetraPh–ODA)(NCE)] (C4–C6) where E = S, Se or BH3. In addition, the ligand LTetraPy–ODA was employed in the synthesis of a new di-nuclear complex [FeII2(LTetraPh)](ClO4)4·1 CH3NO2·1.5 H2O (C7). Characterization of all complexes was carried out using single-crystal X-ray crystallography, elemental analysis, and infrared spectroscopy. Magnetic susceptibility measurements, performed in the temperature range of 2–300 K using a SQUID magnetometer, revealed spin crossover behaviour exclusively in the mononuclear complexes C3 and C6, in which two monodentate NCBH3− co-ligands coordinate. The presence of the lattice solvent was found to be crucial to the
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Dalton transactions, 53, Royal Society of Chemistry, London, 2024, https://doi.org/10.1039/d4dt01141d