Adsorption of Organic Substances on Broken Clay Surfaces: A Quantum Chemical Study

Adélia J.A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka

Research output: Contribution to journalArticlepeer-review

38 Scopus citations


Hydrogen-bonded interactions between local defect structures on broken clay surfaces modeled as molecular clusters and the organic molecules acetic acid, acetate, and N-methylacetamide (NMA) have been investigated. Density functional theory and polarized basis sets have been used for the computation of optimized interaction complexes and formation energies. The activity of the defect structures has been characterized as physical or chemical in terms of the strength of the hydrogen bonds formed. Chemical defects lead to significantly enhanced interactions with stronger hydrogen bonds and larger elongation of OH bonds in comparison to the physical defects. The type of interaction with the defect structure significantly influences the planarity of the model peptide bond in NMA. Both cases, enhancement of the planarity by increase of the CN double bond character and strong deviations from planarity, are observed.

Original languageEnglish
Pages (from-to)1853-1863
Number of pages11
JournalJournal of Computational Chemistry
Issue number15
StatePublished - Nov 30 2003


  • Adsorption of organic substances
  • Clay surfaces
  • Density functional theory
  • Modeling of defect structures
  • Solvation effects


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