Bowron D T, Díaz Moreno S
ISIS Facility, CLRC Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, United Kingdom.
J Phys Chem B. 2005 Aug 25;109(33):16210-8. doi: 10.1021/jp052912z.
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.
利用氢/氘取代中子散射技术研究了2:6:1环己烯、叔丁醇和水的三分子液体混合物的结构，并使用经验势结构精修技术构建了一个与实验数据一致的三维结构模型。该模型显示三种分子组分形成了一种均匀混合的溶液，其中非极性环己烯和极性水分子之间的竞争相互作用在溶液中达到平衡，导致叔丁醇分子之间主要呈现类似纯醇的相互作用。环己烯分子倾向于被醇甲基直接溶剂化，而水分子则通过与醇分子羟基的氢键相互作用被容纳并分散在整个溶液中。环己烯与水的直接相互作用很少发生，属于典型的疏水水合类型，与二元醇-水溶液的一般发现相反，在三分子混合物中未发现微观不均匀性的证据。
