Encapsulation of Methanol in Ammonium Fluoride doped Epoxycyclopentane Hydrate: Structural Investigations through PXRD and Rietveld Refinement

초록

In this study, the crystal structure of clathrate structure II hydrate doped with ammonium fluoride was thoroughly analyzed with a focus on the encapsulation of epoxybicyclopentane (ECP) and methanol (MeOH). The host lattice of the hydrate is composed of ammonium fluoride and water molecules, while ECP and MeOH act as guest molecules occupying the large and small cages, respectively. Powder X-ray diffraction (PXRD) combined with Rietveld refinement confirmed the formation of structure II hydrate. The positions of the guest molecules in the cages were accurately modeled using a direct space method. Visualization and intermolecular distance analysis revealed that ECP is stably encapsulated in the large cages, while MeOH is stabilized in the small cages through interactions that potentially involve hydrogen bonding. These findings provide fundamental insights into the encapsulation mechanism of inhibitor-type guest molecules.

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