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20231223024834.0 |
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231223s2003 xx ||||| 00| ||eng c |
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|a pubmed24n0475.xml
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|a (DE-627)NLM142567515
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|a (NLM)14515368
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Aquino, Adélia J A
|e verfasserin
|4 aut
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|a Adsorption of organic substances on broken clay surfaces
|b a quantum chemical study
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 24.03.2004
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|a Date Revised 29.09.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1853-1863, 2003
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|a 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
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|a Journal Article
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|a Tunega, Daniel
|e verfasserin
|4 aut
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|a Haberhauer, Georg
|e verfasserin
|4 aut
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| 700 |
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|a Gerzabek, Martin H
|e verfasserin
|4 aut
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| 700 |
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|a Lischka, Hans
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 15 vom: 30. Nov., Seite 1853-63
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:15
|g day:30
|g month:11
|g pages:1853-63
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|a GBV_ILN_350
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|a AR
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| 952 |
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|d 24
|j 2003
|e 15
|b 30
|c 11
|h 1853-63
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