Erschienen in:
Chemistry – A European Journal, 10 (2004) 6, Seite 1366-1372
Sprache:
Englisch
DOI:
10.1002/chem.200305143
ISSN:
0947-6539;
1521-3765
Entstehung:
Anmerkungen:
Beschreibung:
Abstract(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 Hbond 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.