Sulfur–Aromatic Interactions: A Computational Study of the Dimethyl Sulfide–Benzene Complex

To investigate sulfur–aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree–Fock calculations, whereas density functional theory with the B3LYP functional shows no improvement over Hartree–Fock calculations. The molecular mechanics force fields AMBER95 and OPLS-AA were successful in reproducing the MP2 results.