The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Nuclear shielding and spin–spin coupling constants (intra- and intermolecular) have been calculated for cages forming sI and sII clathrate hydrates of carbon dioxide (for all atoms of host and guest molecules). Structures of 5 12 , 5 12 6 2 and 5 12 6 4 cages have been constructed using neutronographic data and DFT/B3LYP calculations conducted with HuzIII-su3...
Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 512, 51262 and 51264 cages enclathrating CH4, C2H6 and C3H8 molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The 13C shielding constants of guest molecules are close to available experimental data. In two cases (the ethane in 512 and the propane in 51262 cages)...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.