Specific ion interactions with aromatic rings in aqueous solutions: Comparison of molecular dynamics simulations with a thermodynamic solute partitioning model and Raman spectroscopy

- Simulations predict anions partition around benzene in the order ClO4− > NO3− > I− > Cl− > F−.
- The simulation results are in good agreement with Raman multivariate curve resolution spectra.
- Good agreement is found between simulations and a thermodynamic solute partitioning model (SPM).
- Discrepancies are found between the cation partitioning obtained from simulations and the SPM.
- Discrepancies in cation partitioning are attributed to the influence of counterion interactions.