Molecular modeling of layered double hydroxide intercalated with benzoate, modeling and experiment
Language English Country Germany Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
- MeSH
- Anions chemistry MeSH
- Benzene MeSH
- X-Ray Diffraction MeSH
- Aluminum MeSH
- Aluminum Hydroxide chemistry MeSH
- Magnesium Hydroxide chemistry MeSH
- Hydroxides chemistry MeSH
- Crystallization MeSH
- Benzoic Acid chemistry MeSH
- Carboxylic Acids chemistry MeSH
- Models, Molecular MeSH
- Spectrophotometry, Infrared MeSH
- Binding Sites MeSH
- Zinc MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Anions MeSH
- Benzene MeSH
- Aluminum MeSH
- hydrotalcite MeSH Browser
- Aluminum Hydroxide MeSH
- Magnesium Hydroxide MeSH
- Hydroxides MeSH
- Benzoic Acid MeSH
- Carboxylic Acids MeSH
- Zinc MeSH
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 Cerius(2) 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 A and d(exp) = 15.5 A. 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.
See more in PubMed
J Pharm Sci. 2003 Jul;92(7):1407-18 PubMed
J Phys Chem B. 2006 May 11;110(18):9211-8 PubMed
