Croatica Chemica Acta, Vol. 62 No. 4, 1989.
Conference paper
Interaction of Caffeine Molecular Associates with Water: Theory and Experiment
Anna V. Shestopalova
; Institute of Radiophysics and Electronics, The UkrSSR Academy of Sciences, Kharkov, USSR
Abstract
Results of a Monte Carlo simulation of the association process
of caffeine (1,3,7-trimethyl-2,6-dioxipurine) in water are presented.
Simulation was performed in a cluster approximation ;
the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered.
Hydrophobic behaviour of methyl group s during association of
caffeine molecules in water is shown. The peculiarity of interaction
of caffeine associates with water in dependence on the starting geometry of dimer is considered. Results of the simulation on the caffeine association process are compared to experimental data from the study of aqueous solutions of caffeine.
Keywords
Hrčak ID:
175840
URI
Publication date:
25.2.1990.
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