A comparative study on interaction capacity of CO2 with the >SO and >SS groups in some doubly methylated and halogenated derivatives of CH3SOCH3 and CH3SSCH3

Interactions of CO2 with CH3SZCHX2 (ZO, S; XH, CH3, F, Cl, Br) induce significantly stable complexes with interaction energies from −13.7 to −16.4 kJ mol−1 (MP2/aug-cc-pVTZ//MP2/6-311++G(2d,2p)). Remarkably, some stable shapes of CH3SZCH3⋯CO2 are revealed for the first time. Substitution of two H atoms in a CH3 of CH3SZCH3 by two X alike groups makes CH3SZCHX2⋯CO2 more stable than CH3SZCH3⋯CO2, and their stability increases in the order F < Cl < Br < CH3. The >SO is stronger than the >SS in interacting with CO2, and they both can be valuable candidates in the design of CO2-philic materials and in the findings of materials to adsorb CO2.