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Issue 45, 2015
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Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

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Abstract

The structural characterization of complex crystalline materials such as metal organic frameworks can prove a very difficult challenge both for experimentalists as for theoreticians. From theory, the flat potential energy surface of these highly flexible structures often leads to different geometries that are energetically very close to each other. In this work a distinction between various computationally determined structures is made by comparing experimental and theoretically derived X-ray diffractograms which are produced from the materials geometry. The presented approach allows to choose the most appropriate geometry of a MIL-47(V) MOF and even distinguish between different electronic configurations that induce small structural changes. Moreover the techniques presented here are used to verify the applicability of a newly developed force field for this material. The discussed methodology is of significant importance for modelling studies where accurate geometries are crucial, such as mechanical properties and adsorption of guest molecules.

Graphical abstract: Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

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Supplementary files

Article information


Submitted
15 Jul 2015
Accepted
08 Sep 2015
First published
08 Sep 2015

CrystEngComm, 2015,17, 8612-8622
Article type
Paper
Author version available

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

T. Bogaerts, L. Vanduyfhuys, D. E. P. Vanpoucke, J. Wieme, M. Waroquier, P. Van Der Voort and V. Van Speybroeck, CrystEngComm, 2015, 17, 8612
DOI: 10.1039/C5CE01388G

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