کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419148 1506971 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1–3, 30 April 2007, Pages 111-118
نویسندگان
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