• clathrates;
  • nanoporous materials;
  • templating effect;
  • water chemistry;
  • water structure


(H2O)17, a cluster with pentagonal water arrangements, squeezed in the sodalite cage of the crystal structure MIL-74 (Zn6Al12P24O96⋅ [N(CH2CH2NH3)3]8⋅(H2O)34), has its oxygen atoms well located by X-ray powder diffraction. Positioning of hydrogen atoms has been performed by a dynamic partial atomic charges and hardnesses analysis calculation, in which partial charges are recalculated for each hydrogen sub-network modification. Hydrogen atoms are therefore positioned by energy minimization. A quantitative estimation of the hydrogen bonds energy for each H[BOND]bond and for the network in the MIL-74 nanoporous compound has been obtained. This result allows a discussion of the effect of imprinting the nanoporous structure onto water or alternatively the templating effect of the cluster onto the inorganic framework.