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Computational Design of Hybrid Frameworks: Structure and Energetics of Two Me 3 OF 3 { ‐ O 2 C‐C 6 H 4 ‐CO 2 ‐ } 3 Metal‐Dicarboxylate Polymorphs, MIL‐hypo‐1 and MIL‐hypo‐2
Author(s) -
MellotDraznieks C.,
Dutour Julien,
Férey Gérard
Publication year - 2004
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200400416
Subject(s) - tetrahedron , trimer , crystal structure , lattice energy , lattice (music) , topology (electrical circuits) , network topology , computer science , crystallography , materials science , physics , mathematics , chemistry , combinatorics , dimer , acoustics , operating system , nuclear magnetic resonance
The present paper aims at exploring the candidate hybrid structures of the Cr/trimesic acid system by assembling pre‐defined hybrid building‐blocks in direct space. Two possible hybrid building‐blocks were identified where the connection of the 1, 4 BDC molecules to an inorganic metal‐containing trimer forms a large supertetrahedron (ST) or alternatively a large supercube (SC). From existing topologies derived from the space filling packing of corner‐sharing cubes and tetrahedra, two candidates hybrid crystal structures were constructed. Lattice energy minimizations were performed on each candidate structure, as a preliminary step towards the estimation of their relative stabilities. This work further illustrates the computational design of very open hybrid frameworks using the concept of pre‐defined building blocks and their assembly in 3D space.