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Adsorption of organic substances on broken clay surfaces: A quantum chemical study

✍ Scribed by Adélia J.A. Aquino; Daniel Tunega; Georg Haberhauer; Martin H. Gerzabek; Hans Lischka

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
325 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1853–1863, 2003

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