Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 319091
Title Computational probes into the conceptual basis of silver ion chromatography: I. Silver(I) ion complexes of unsaturated fatty acids and esters
Author(s) Damyanova, B.; Momtchilova, S.; Bakalova, S.; Zuilhof, H.; Christie, W.W.; Kaneti, J.
Source Journal of Molecular Structure : THEOCHEM (2002). - ISSN 0166-1280 - p. 589 - 590.
Department(s) Laboratory for Organic Chemistry
Publication type Refereed Article in a scientific journal
Publication year 2002
Abstract Silver ion chromatography of unsaturated fatty acid derivatives can be described satisfactorily by the suggestion of Ag(I) complexation with more than a single bonding site of esters of the 18:1, 18:2, etc. series (that is, one, two, etc. methylene-interrupted double bonds in the C18 hydrocarbon chain) and by the formation of chelate-like complexes. Ab initio RHF effective core potential CEP-31G calculations of model C6 to C18 complexes in the gas phase and in solution indicate that the stability of such complexes depends on the position of C=C double bonds in ligand molecules, while a significant part of the complexation energy is contributed by the interaction of Ag(I) and alkoxy- (or aryloxy-)carbonyl groups of fatty acid esters. Factors important to the stability of Ag(I) fatty acid chelates are the ring sizes and strain, particularly manifested in unsaturated acids with the C=C double bond closer to the carboxyl group, i.e. with smaller chelate rings, as well as conformations of larger rings and hydrocarbon chains. Calculated theoretical solvent effects on chelation are more significant for larger Ag(I) containing rings and increase with increasing ring size.
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