期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 15, 页码 1853-1863出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.10342
关键词
clay surfaces; modeling of defect structures; adsorption of organic substances; density functional theory; solvation effects
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. (C) 2003 Wiley Periodicals, Inc.
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