title: Is water templating nanoporous materials?
abstract: (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.
authors.affiliation: Tectonique Moléculaire du Solide, UMR CNRS 7140, Université Louis Pasteur, 4 Rue Blaise Pascal, 67070 Strasbourg Cedex, France. henry@chimie.u-strasbg.fr
authors.forename: Marc
authors.initials: M
authors.lastname: Henry
authors.forename: Francis
authors.initials: F
authors.lastname: Taulelle
authors.forename: Thierry
authors.initials: T
authors.lastname: Loiseau
authors.forename: Lionel
authors.initials: L
authors.lastname: Beitone
authors.forename: Gerard
authors.initials: G
authors.lastname: Férey