Hybrid Organic-Inorganic Frameworks: Routes for Computational Design and Structure Prediction

Structure prediction of hybrid organic–inorganic frameworks is now computationally possible. The employed method embraces the concept of hybrid framework through the automated assembly of predefined organic and inorganic building units in 3D space. Crystal structures of hybrid candidates are predict...

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Bibliographic Details
Published in:	Angewandte Chemie International Edition Vol. 43; no. 46; pp. 6290 - 6296
Main Authors:	Mellot-Draznieks, Caroline, Dutour, Julien, Férey, Gérard
Format:	Journal Article
Language:	English
Published:	Weinheim WILEY-VCH Verlag 26-11-2004 WILEY‐VCH Verlag
Subjects:	carboxylate ligands molecular modeling nanoporous materials organic-inorganic hybrid composites structure elucidation
Online Access:	Get full text
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Summary:	Structure prediction of hybrid organic–inorganic frameworks is now computationally possible. The employed method embraces the concept of hybrid framework through the automated assembly of predefined organic and inorganic building units in 3D space. Crystal structures of hybrid candidates are predicted (space group, cell parameters, atomic positions; see picture), together with an estimate of their lattice energies.
Bibliography:	istex:2C8F2E8D48EBF3680A08D38A65362DD98CF83FEA ArticleID:ANIE200454251 ark:/67375/WNG-F7F2VWZM-T This work was supported by Centre National de la Recherche Scientifique. We thank C. Serre and F. Millange for useful assistance and discussions. ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1433-7851 1521-3773
DOI:	10.1002/anie.200454251