Abstract
The current study explores the trapping of harmful gases using porous organic cage CC1, a covalently bound imine cage with accessible voids. Using WB97XD/6-311G(d, p) theory level, the research computes CC1 and its complexes with pollutants like H2S, SF6, SF4, SOCl2, and SO2. DOS and FMO analyses are performed at DFT/ B3LYP/6-311G(d, p) theoretical level. Interaction energy, NCI, QTAIM, EDD, NBO, charge dissociation, FMO, DOS, and MEP studies provide a detailed insight into the analytes@CC1 complexation. Interaction energies (−4.49 to −0.34 eV) show strong trapping of SOCl2 and SF4 while, slight trapping of H2S within the cavity of CC1. Thermodynamic parameters confirm these findings. Analyses (NCI, QTAIM) indicate strong non-covalent interactions, especially for SOCl2 and SF4. NBO analysis reveals charge transfer from analytes to the cage, except for H2S. EDD analysis is also implemented to verify NBO charge transfer. This study highlights CC1′s peculiar trapping behaviour for the considered analytes.
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