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Is Water Templating Nanoporous Materials?
Author(s) -
Henry Marc,
Taulelle Francis,
Loiseau Thierry,
Beitone Lionel,
Férey Gerard
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200305143
Subject(s) - nanoporous , hydrogen bond , sodalite , crystal structure , crystallography , cluster (spacecraft) , hydrogen , diffraction , materials science , chemistry , molecule , nanotechnology , catalysis , physics , organic chemistry , zeolite , optics , computer science , programming language
(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 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.