Hydration of Trimethylamine-N-oxide and of Dimethyldodecylamine-N-oxide: An Ab Initio study

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Hydration of Trimethylamine-N-oxide and of Dimethyldodecylamine-N-oxide: An Ab Initio study

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Publication Article, peer reviewed scientific
Title Hydration of Trimethylamine-N-oxide and of Dimethyldodecylamine-N-oxide: An Ab Initio study
Author(s) Kocherbitov, Vitaly ; Veryazov, Valera ; Söderman, Olle
Date 2007-11-30
English abstract
Density functional theory (B3LYP) calculations of the hydration of trimethylamine-N-oxide (TMAO) and a surfactant dimethyldodecylamine-N-oxide (DDAO) are reported. Hydrogen-bonded complexes of DDAO with up to three water molecules and of TMAO with up to five water molecules are studied. Interactions of both TMAO and DDAO with water give rise to the binding energies that are much higher than that in the water dimer. A significant charge transfer from amine oxide to water is observed. Energies of water–water interactions increase in the presence of amine oxides. The hydration number of TMAO in the hydrogen bonded complexes is shown to be three. The energies of amine oxide–water interactions in the hydrogen bonded complexes have been analyzed using differential energetic parameters analogous to the parameters measured in calorimetric experiments.
DOI http://dx.doi.org/10.1016/j.theochem.2006.12.043 (link to publisher's fulltext)
Host/Issue Journal of Molecular Structure: THEOCHEM;2007, 808;p. 111-118
Language eng (iso)
Subject(s) TMAO; DDAO; DFT; Hydrogen bond; Water
Sciences
Research Subject Categories::NATURAL SCIENCES::Chemistry::Theoretical chemistry
Research Subject Categories::NATURAL SCIENCES::Chemistry::Physical chemistry
Handle http://hdl.handle.net/2043/4589 (link to this page)

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