We have extended the van der Waals and Platteeuw theory to treat multiple occupancy of a single cage of clathrate hydrates, which has not been taken into account in the original theory but has been experimentally confirmed as a real entity. We propose a simple way to calculate the free energy of multiple cage occupancy and apply it to argon clathrate structure II in which a larger cage can be o...

Novel imidazo[4,5-a]naphthalene-type fluorescent clathrate host, 2(4-cyanophenyl)-5-[4-(diethylamino)phenyl]-3H-imidazo[4,5a]naphthalene (2) with two tautomeric forms (A and B) that are possible for the imidazole ring, has been developed. The crystal of the fluorophore 2 exhibits sensitive colour change and fluorescence enhancement behaviour with a blue shift of the emission maximum upon enclat...

The R-(+)-enantiomeric form of Dianin's compound and the S-(+)-enantiomeric form of its direct thiachroman analogue both obtained chromatographically employing a cellulose tris(3,5-dimethylphenylcarbamate) column, are shown to undergo supramolecular assembly to form a polar clathrate lattice which is stable even in the absence of a consolidating guest component.

Mechanochemical synthesis has been used to obtain two Werner complexes and their solid solution that could not be obtained by conventional "wet" chemistry; remarkably, despite the structural and chemical similarity, the solid solution exhibits sorption properties that differ from those of the pure compounds.

We report a new concept of structural transformation combined with tuning phenomena which together result in a significant increase in the hydrogen storage capacity in an icy material. It is necessary to investigate the use of a fully water-soluble structure H (sH) former so as to observe how hydrogen molecules are stably loaded into hydrate cages.

In the title compound, CH(3)NH(3) (+)·BF(4) (-)·C(12)H(24)O(6), the methyl-ammonium cation makes three N-H⋯O hydrogen bonds to the 18-crown-6 mol-ecule. The -NH(3) (+) and -CH(3) groups of the cation adopt a staggered conformation. The F atoms of the tetra-fluoridoborate anion are disordered over two sets of sites in a 0.519 (11):0.481 (11) ratio. Weak C-H⋯F inter-actions occur in the crystal, ...

Raman spectroscopic measurements of simple hydrogen and tetrahydrofuran+hydrogen sII clathrate hydrates have been performed. Both the roton and vibron bands illuminate interesting quantum dynamics of enclathrated H(2) molecules. The complex vibron region of the Raman spectrum has been interpreted by observing the change in population of these bands with temperature, measuring the absolute H(2) ...

There is interest in the role of ammonia on Saturn's moons Titan and Enceladus as the presence of water, methane, and ammonia under temperature and pressure conditions of the surface and interior make these moons rich environments for the study of phases formed by these materials. Ammonia is known to form solid hemi-, mono-, and dihydrate crystal phases under conditions consistent with the surf...

Computational studies are presented examining the degree of proton disorder in argon and molecular hydrogen sII clathrate hydrates. Results are presented using a variety of model potentials for the dielectric constant, the proton order parameter, and the molecular volume for the clathrate systems. The dielectric constant for the clathrate systems is found to be lower than the dielectric constan...

Guest molecules in nonspherical cages of inclusion compounds can possess non-uniform spatial distributions and motion. This can lead to anisotropic lineshapes in the solid-state NMR spectra of the guest species. In this work, we use our previously developed molecular dynamics-based methodology to calculate the lineshape anisotropy of guest CO species in cages of the structure I (sI) clathrate h...