Chemical Physics Letters, Vol.598, 75-80, 2014
A comparative study on interaction capacity of CO2 with the > S=O and > S=S groups in some doubly methylated and halogenated derivatives of CH3SOCH3 and CH3SSCH3
Interactions of CO2 with CH(3)SZCHX(2) (Z=O, S; X=H, 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 CH(3)SZCH(3)center dot center dot center dot CO2 are revealed for the first time. Substitution of two H atoms in a CH3 of CH(3)SZCH(3) by two X alike groups makes CH(3)SZCHX(2)center dot center dot center dot CO2 more stable than CH(3)SZCH(3)center dot center dot center dot CO2, and their stability increases in the order F < Cl < Br < CH3. The >S=O is stronger than the >S=S 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. (C) 2014 Elsevier B.V. All rights reserved.