Abstract

A pyrene‐based metal‐organic framework (MOF) SION‐8 captured iodine (I2) vapor with a capacity of 460 and 250 mg g−1MOF 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 I2 molecules within the pores of SION‐8 and their interaction with the pyrene‐based ligands. The I2–pyrene interactions in the I2‐loaded SION‐8 led to a 104‐fold increase of its electrical conductivity compared to the bare SION‐8. Upon adsorption, ≥95 % of I2 molecules were incarcerated and could not be washed out, signifying the potential of SION‐8 towards the permanent capture of radioactive I2 at room temperature.