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Exploring the computational design of anionic spin-crossover systems
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In this work, a systematic study on how the ligand design in the anionic spin-crossover system [Fe(OEt-L1-pH)(NCS)3]− can be used to achieve a high degree of tuning of its transition temperature (T1/2) is presented. Our calculations correctly reproduce the experimentally reported data and allow us to gain further and systematic insight on how to tune up or down the T1/2 value. The axial thiocyanate ligand can be replaced by similar groups (NCO−, NCSe− and NCBH3−) that allows for a large change in the T1/2 value, while a much finer degree of tuning can be achieved by functionalizing the para position of the pyridine groups. Altogether, [Fe(OEt-L1-pH)(NCS)3]− offers a unique platform to explore how ligand design can be realized to prepare new anionic SCO materials with tailored properties.
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NAVARRO MAESTRO, Laia and CIRERA FERNÁNDEZ, Jordi. Exploring the computational design of anionic spin-crossover systems. Inorganic Chemistry Frontiers. 2022. Vol. 10, num. 250-258. ISSN 2052-1553. [consulted: 31 of May of 2026]. Available at: https://hdl.handle.net/2445/197612