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

(2015) CRYSTENGCOMM. 17(45). p.8612-8622
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ERC Grant Agreement 240483
Project
GOA grant 01G00710
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.
Keywords
DENSITY, CO2 ADSORPTION, 1ST PRINCIPLES, METAL-ORGANIC FRAMEWORKS, FORCE-FIELD, CRYSTAL-STRUCTURE, PRESSURE, EXCHANGE, SIMULATIONS, APPROXIMATION

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Citation

Please use this url to cite or link to this publication:

Chicago
Bogaerts, Thomas, Louis Vanduyfhuys, Danny Vanpoucke, Jelle Wieme, Michel Waroquier, Pascal Van Der Voort, and Veronique Van Speybroeck. 2015. “Fine-tuning the Theoretically Predicted Structure of MIL-47(V) with the Aid of Powder X-ray Diffraction.” Crystengcomm 17 (45): 8612–8622.
APA
Bogaerts, Thomas, Vanduyfhuys, L., Vanpoucke, D., Wieme, J., Waroquier, M., Van Der Voort, P., & Van Speybroeck, V. (2015). Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction. CRYSTENGCOMM, 17(45), 8612–8622.
Vancouver
1.
Bogaerts T, Vanduyfhuys L, Vanpoucke D, Wieme J, Waroquier M, Van Der Voort P, et al. Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction. CRYSTENGCOMM. 2015;17(45):8612–22.
MLA
Bogaerts, Thomas, Louis Vanduyfhuys, Danny Vanpoucke, et al. “Fine-tuning the Theoretically Predicted Structure of MIL-47(V) with the Aid of Powder X-ray Diffraction.” CRYSTENGCOMM 17.45 (2015): 8612–8622. Print.
@article{7007759,
  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.},
  author       = {Bogaerts, Thomas and Vanduyfhuys, Louis and Vanpoucke, Danny and Wieme, Jelle and Waroquier, Michel and Van Der Voort, Pascal and Van Speybroeck, Veronique},
  issn         = {1466-8033},
  journal      = {CRYSTENGCOMM},
  keyword      = {DENSITY,CO2 ADSORPTION,1ST PRINCIPLES,METAL-ORGANIC FRAMEWORKS,FORCE-FIELD,CRYSTAL-STRUCTURE,PRESSURE,EXCHANGE,SIMULATIONS,APPROXIMATION},
  language     = {eng},
  number       = {45},
  pages        = {8612--8622},
  title        = {Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction},
  url          = {http://dx.doi.org/10.1039/c5ce01388g},
  volume       = {17},
  year         = {2015},
}

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