Solvation of benzene derivatives in SC-CO2: a molecular dynamics study of fluorination effects

摘要: According to a molecular dynamics study of benzene (C6H6) and its derivatives C6F6, CH3–C6H5 CF3–C6H5 in SC-CO2 solution, the fluoro compounds are better solvated than H analogs. This is supported by analysis average solute-solvent interaction energies free energy perturbation simulations at 305 350 K. Stepwise model building C6X6(CO2)n aggregates (X = H F) gas phase, however, indicates that up n = 6, interactions with CO2 stronger benzene, while perfluorobenzene becomes higher coordination numbers. Thus, enhancement CO2-philicity upon fluorination does not stem from enhanced individual molecule, but number, due increase solvent accessible surface. Finally, C6H6 C6F6 CO2–water interface reveal former somewhat surface active specific O–H⋯π facial between interfacial water molecules, mostly sits keeping larger CO2-philicity.