Is water templating nanoporous materials?
(H(2)O)(17), a cluster with pentagonal water arrangements, squeezed in the sodalite cage of the crystal structure MIL-74 (Zn(6)Al(12)P(24)O(96).[N(CH(2)CH(2)NH(3))(3)](8).(H(2)O)(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 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.
Henry
Marc
M
Tectonique Moléculaire du Solide, UMR CNRS 7140, Université Louis Pasteur, 4 Rue Blaise Pascal, 67070 Strasbourg Cedex, France. henry@chimie.u-strasbg.fr
Taulelle
Francis
F
Loiseau
Thierry
T
Beitone
Lionel
L
Férey
Gerard
G