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

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

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–/H2O. The calculated...

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Bibliographic Details
Main Authors:	Bristow, J., Svane, K., Tiana, D., Skelton, J., Gale, Julian
Format:	Journal Article
Published:	American Chemical Society 2016
Online Access:	http://hdl.handle.net/20.500.11937/12322

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