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Journal of Molecular Modeling

, Volume 13, Issue 8, pp 937–942 | Cite as

Molecular modeling of layered double hydroxide intercalated with benzoate, modeling and experiment

  • Petr KovářEmail author
  • M. Pospíšil
  • M. Nocchetti
  • P. Čapková
  • Klára Melánová
Original Paper

Abstract

The structure of Zn4Al2 Layered Double Hydroxide intercalated with benzencarboxylate (C6H5COO) was solved using molecular modeling combined with experiment (X-ray powder diffraction, IR spectroscopy, TG measurements). Molecular modeling revealed the arrangement of guest molecules, layer stacking, water content and water location in the interlayer space of the host structure. Molecular modeling using empirical force field was carried out in Cerius2 modeling environment. Results of modeling were confronted with experiment that means comparing the calculated and measured diffraction pattern and comparing the calculated water content with the thermogravimetric value. Good agreement has been achieved between calculated and measured basal spacing: d calc  = 15.3 Å and d exp  = 15.5 Å. The number of water molecules per formula unit (6H2O per Zn4Al2(OH)12) obtained by modeling (i.e., corresponding to the energy minimum) agrees with the water content estimated by thermogravimetry. The long axis of guest molecules are almost perpendicular to the LDH layers, anchored to the host layers via COO groups. Mutual orientation of benzoate ring planes in the interlayer space keeps the parquet arrangement. Water molecules are roughly arranged in planes adjacent to host layers together with COO groups.

Keywords

Benzoate Layered double hydroxide Molecular modeling X-ray diffraction 

Notes

Acknowledgments

This work was supported by the Grant Agency of the Czech Republic, grant no 203/05/2306: and by the Ministry of Education MSM 0021620835 and MSM 6198910016.

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Petr Kovář
    • 1
    Email author
  • M. Pospíšil
    • 1
  • M. Nocchetti
    • 2
  • P. Čapková
    • 1
    • 4
  • Klára Melánová
    • 3
  1. 1.Faculty of Mathematics and PhysicsCharles University PraguePrague 2Czech Republic
  2. 2.Centro di Eccellenza Materiali Innovativi Nanostrutturati, Dipartimento di ChimicaUniversita di PerugiaPerugiaItaly
  3. 3.Joint Laboratory of Solid State ChemistryUniversity of PardubicePardubiceCzech Republic
  4. 4.Institute of Materials ChemistryTechnical University OstravaOstrava - PorubaCzech Republic

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