Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework.

A pyrene-based metal-organic framework (MOF) SION-8 captured iodine (I2 ) 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 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.