Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water

Letizia Tavagnacco, Philip E. Mason, George W. Neilson, Marie Louise Saboungi, Attilio Cesàro*, John W. Brady

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5308-5315
Number of pages8
JournalJournal of Physical Chemistry B
Volume122
Issue number21
DOIs
Publication statusPublished - 31 May 2018

Fingerprint Dive into the research topics of 'Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water'. Together they form a unique fingerprint.

  • Cite this

    Tavagnacco, L., Mason, P. E., Neilson, G. W., Saboungi, M. L., Cesàro, A., & Brady, J. W. (2018). Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water. Journal of Physical Chemistry B, 122(21), 5308-5315. https://doi.org/10.1021/acs.jpcb.7b07798