Experiments have shown that a low-density polymorph of a p-tert-butylcalix[4]arene differentially sorbs a variety of small gas molecules.  In this study we focus on hydrogen-bonded guest molecules and, in particular, on the interactions of these guest species with the host molecules and with one another.  Using molecular dynamics simulations and calculations of potentials of mean force, we have found differing degrees of guest retention and cavity-to-cavity hopping in a simple model of the crystal, depending on the strength and nature of the hydrogen bonding.  When solvated with a hydrogen-bonding species, we also observed interactions between the liquid solvent and the exposed OH groups at the lower rims of the host cavities.  Potential of mean force calculations furthermore have suggested that guest retention within our model of the crystal is independent of the specific parameters used to construct that model.

Hydrogen-bonded guest sequestration in a non-porous organic crystal

239th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.