To investigate the cation-π interactions in solution, we employed two solvent models: implicit and explicit. Comprehensive details of the systems, computational setups, and methodologies are outlined in Sections 2.3.1 and 2.3.2. ). Shaded regions indicate the standard deviation from the block averages. The free energy profiles are calculated using radial density profiles. Insets display the corresponding Li + RDPs relative to the center of mass of the TBT oligomers.