Electronic structure analysis reveals guest size dictates spin-crossover behavior in diiron metal-organic cages, highlighting opportunities for tailored temperature sensors.
has a linear correlation with the increasing guest size. More importantly, small guests can move away from the center of the cavity, thus enhancing the two-step characteristic of the transition. All the data can be understood by analyzing the underlying electronic structure of the studied systems in terms of the relevant d-based molecular orbitals. These results can help in the rational design of new MOCs that can operate as sensors at specific temperatures, thus accelerating the discovery of new SCO devices with tailored properties.
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Navarro et al. (2024) studied this question.
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