Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
Författare
Summary, in English
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.
Avdelning/ar
Publiceringsår
2007
Språk
Engelska
Sidor
111-118
Publikation/Tidskrift/Serie
Journal of molecular structure. Theochem
Volym
808
Issue
1-3
Länkar
Dokumenttyp
Artikel i tidskrift
Förlag
Elsevier
Ämne
- Physical Chemistry
- Theoretical Chemistry
Nyckelord
- MOLECULAR-DYNAMICS SIMULATION
- hydrogen bond
- water
- DFT
- SOLUTES
- DDAO
- TMAO
- D-GLUCOSIDE/WATER SYSTEM
- CRYSTAL-STRUCTURE
- PHASE-DIAGRAM
Status
Published
ISBN/ISSN/Övrigt
- ISSN: 0166-1280