Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH4, C2H6 and C3H8 molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of guest molecules are close to available experimental data. In two cases (the ethane in 5(12) and the propane...

The wetting behavior of quenched-condensed solid D2 films has been investigated by means of light scattering. On the substrates used here (graphite and aluminum) molecular deuterium displays triple point wetting and hence dewets in the solid state, provided the temperature is high enough that thermally activated diffusion processes can take place. This manifests itself in a coarse-graining of t...

Diethyl carbonate and dimethyl carbonate are prototype examples of eco-friendly solvents used in lithium-ion batteries. Nevertheless, their degradation products affect both the battery performance and its safety. Therefore, it is of paramount importance to understand the reaction mechanisms involved in the ageing processes. Among those, redox processes are likely to play a critical role. Here w...

To further our understanding of the effects of biomass burning emissions on atmospheric composition, we report measurements of trace species in biomass burning plumes made by the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) instrument on the SCISAT-1 satellite. An extensive set of 15 molecules, C2H2, C2H6, CH3OH, CH4, CO, H2CO, HCN, HCOOH, HNO3, NO, NO2, N2O5, O3, O...