摘要：SummarySulfur mustard (SM) has been the most frequently used chemical warfare agent. Here, we present the efficient containment of SM and its simulants byper-ethylated pillar[5]arene (EtP5). EtP5 exhibited strong binding abilities toward SM and its simulants not only in solution but also in the solid state. The association constant (Ka) between SM and EtP5 was determined as (6.2 ± 0.6) × 103M−1ino-xylene-d10. Single crystal structure of SM@EtP5 showed that a 1:1 inclusion complex was formed, which was driven by multiple C–H···π/Cl/S and S···π interactions. In addition, activated crystal materials of EtP5 (EtP5α) could effectively adsorb SM simulants at solid-vapor phase; powder X-ray diffraction patterns and host-guest crystal structures indicated that the uptake process triggered a solid-state structural transformation. More interestingly, the captured guest molecules could be stably contained in EtP5αfor at least 6 months in air at room temperature.Graphical AbstractDisplay OmittedHighlights•Strong binding of sulfur mustard (SM) and its simulants by pillar[5]arenes (EtP5)•Effective capture of SM simulants vapor by activated crystalline materials of EtP5•The adsorption of SM simulants vapor induces a crystal structure transformation•The contained SM simulants can be stabilized in the crystals for at least half a yearChemical Engineering; Inorganic Chemistry; Inorganic Materials
