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Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

[Image: see text] We report an investigation of the “missing-linker phenomenon” in the Zr-based metal–organic framework UiO-66 using atomistic force field and quantum chemical methods. For a vacant benzene dicarboxylate ligand, the lowest energy charge-capping mechanism involves acetic acid or Cl(–)...

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Detalles Bibliográficos
Autores principales:	Bristow, Jessica K., Svane, Katrine L., Tiana, Davide, Skelton, Jonathan M., Gale, Julian D., Walsh, Aron
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5010357/ https://www.ncbi.nlm.nih.gov/pubmed/27610208 http://dx.doi.org/10.1021/acs.jpcc.6b01659

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