Incarceration of Iodine in a Pyrene‐Based Metal–Organic Framework

A pyrene‐based metal‐organic framework (MOF) SION‐8 captured iodine (I 2 ) vapor with a capacity of 460 and 250 mg g −1 MOF at room temperature and 75 °C, respectively. Single‐crystal X‐ray diffraction analysis and van‐der‐Waals‐corrected density functional theory calculations confirmed the presence of I 2 molecules within the pores of SION‐8 and their interaction with the pyrene‐based ligands. The I 2 –pyrene interactions in the I 2 ‐loaded SION‐8 led to a 10 4 ‐fold increase of its electrical conductivity compared to the bare SION‐8 . Upon adsorption, ≥95 % of I 2 molecules were incarcerated and could not be washed out, signifying the potential of SION‐8 towards the permanent capture of radioactive I 2 at room temperature.