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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| Published in | Angewandte Chemie International Edition Vol. 43; no. 46; pp. 6290 - 6296 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Weinheim
WILEY-VCH Verlag
26.11.2004
WILEY‐VCH Verlag |
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| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Dutour, Julien Férey, Gérard Mellot-Draznieks, Caroline |
| Author_xml | – sequence: 1 givenname: Caroline surname: Mellot-Draznieks fullname: Mellot-Draznieks, Caroline email: mellot@chimie.uvsq.fr organization: Institut Lavoisier-UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358 – sequence: 2 givenname: Julien surname: Dutour fullname: Dutour, Julien organization: Institut Lavoisier-UMR CNRS 8637, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France, Fax: (+33) 1-3925-4358 – sequence: 3 givenname: Gérard surname: Férey fullname: Férey, Gérard organization: Institut Universitaire de France, Institut Lavoisier, Université de Versailles St. Quentin, 45 Avenue des Etats-Unis, 78035 Versailles Cedex, France |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/15372642$$D View this record in MEDLINE/PubMed |
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| Copyright | Copyright © 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim |
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| Notes | 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 |
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| SubjectTerms | carboxylate ligands molecular modeling nanoporous materials organic-inorganic hybrid composites structure elucidation |
| Title | Hybrid Organic-Inorganic Frameworks: Routes for Computational Design and Structure Prediction |
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