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The structure of a trimolecular liquid: tert-Butyl Alcohol:Cyclohexene:Water

DOI: 10.1021/jp052912z DOI Help
PMID: 16853060 PMID Help

Authors: Daniel Bowron (ISIS Facility, Rutherford Appleton Laboratory) , Sofia Diaz-moreno (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Physical Chemistry B , VOL 109 (33) , PAGES 16210

State: Published (Approved)
Published: August 2005

Abstract: The structure of the trimolecular liquid mixture of 2:6:1 cyclohexene, tert-butyl alcohol, and water has been investigated using hydrogen/deuterium substitution neutron scattering techniques, and a three-dimensional structural model refined to be consistent with the experimental data has been built using the technique of Empirical Potential Structure Refinement. The model shows a well-mixed solution of the three molecular components where the competing interactions between the nonpolar cyclohexene and polar water molecules are balanced in the solution leading to largely pure-alcohol-like interactions between the tert-butyl alcohol molecules. Cyclohexene molecules favor direct solvation by alcohol methyl groups while water molecules are accommodated, dispersed throughout the solution, via hydrogen bonding interactions with the alcohol molecule hydroxyl groups. Rare occurrences of direct cyclohexene-water interactions are of the classic hydrophobic hydration type and no evidence is found for microscopic heterogeneity in the trimolecular mixture in contrast to the general findings for binary alcohol-water solutions.

Subject Areas: Chemistry, Physics


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