The TBT monomer was chosen to investigate the free energy profiles in solution, from which the energetic part of the binding energy was directly compared to the binding energy obtained in the gas phase. In contrast, 2 TBTs were selected to determine whether any sandwiched structure forms and to assess whether cation-π interactions can prevent the formation of these structures, which might enhance the Li + transport through the polymer network. Finally, TriTBT, a simple oligomer consisting of three TBT monomers, was chosen to apply the force field correction from the "PTBT constituent monomer".