Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water
| Autor: | Marie-Louise Saboungi, Letizia Tavagnacco, George W. Neilson, Attilio Cesàro, Philip E. Mason, John W. Brady |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Molecular interactions
Aqueous solution 010304 chemical physics Stacking Neutron scattering 010402 general chemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films chemistry.chemical_compound Crystallography Molecular dynamics chemistry Chemical physics 0103 physical sciences Pyridine Materials Chemistry Molecule Physical and Theoretical Chemistry Caffeine |
| Zdroj: | The Journal of Physical Chemistry B. 122:5308-5315 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|