Features of Structural Solvation of Methylxanthines in Carbon Tetrachloride–Methanol Binary Mixtures: Molecular Dynamics Simulation

Solvation of methylxanthines (caffeine, theophylline, and theobromine) in carbon tetrachloride–methanol mixtures is studied by means of molecular dynamics over the range of concentrations under standard conditions. Methylxanthine molecules form hydrogen bonds with methanol through two oxygen atoms and one nitrogen atom and interact weakly through a hydrogen atom bound to the carbon of the imidazole ring. The distribution of the number of hydrogen bonds formed between different methylxanthine and methanol atoms is independent of the concentration of the polar co-solvent. At low amounts of methanol, methylxanthines tend to form stacking aggregates.