Publications by Year: 2018
Hillyer, M. B.; Gan, H.; Gibb, B. C. Precision Switching in a Discrete Supramolecular Assembly: Alkali Metal Ion-Carboxylate Selectivities and the Cationic Hofmeister Effect. ChemPhysChem 2018, 19, 2285-2289.
Jordan, J. H.; Gibb, C.; Wishard, A.; Pham, T.; Gibb, B. C. Ion–Hydrocarbon and/or Ion–Ion Interactions: Direct and Reverse Hofmeister Effects in a Synthetic Host. Journal of the American Chemical Society 2018, 140, 4092-4099.
Alkane guest transfer into aqueous dimeric, tetrameric, hexameric, and octameric assemblies of the deep-cavity cavitand TEMOA is examined using molecular simulations. The experimental transitions between aggregation states strongly correlate with calculated alkane transfer free energy minima, demonstrating the guiding role of guest packing on stabilizing multimeric complexes. The predictive simulation approach described affords a salient rationale as to why octameric assemblies have yet to be experimentally observed.