Conformers for each molecule were generated using a mixed torsional/low-mode sampling method implemented in Schrödinger's Maestro package, with energies modelling using the OPLS2005 force field. All unique conformers were then re-optimized using dispersioncorrected density functional theory (DFT), at the B3LYP-D3/6-311G(d,p) level of theory, leading to 4 conformers for each of TPhP and TPyP, differing in the orientation of phenyl and pyridyl groups with respect to the pyrene core, and 28 conformers TBAP, where orientations of the carboxylic acid groups expand the conformational space.