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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...
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