Solvation of the Amphiphilic Diol Molecule in Aliphatic Alcohol-Water and Fluorinated Alcohol-Water Solutions
Solvation of the Amphiphilic Diol Molecule in Aliphatic Alcohol-Water and Fluorinated Alcohol-Water Solutions
复制标题
两亲二醇分子在脂肪醇-水和氟化醇-水溶液中的溶剂化
DOI：
10.1021/jp9097414
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发表时间：
2010
期刊：
影响因子：
3.3
通讯作者：
and M.Takeuchi
中科院分区：
文献类型：
--
作者：
T. Takamuku;M. Tanaka;T. Sako;T. Shimomura;K. Fujii;R. Kanzaki;and M.Takeuchi
我们研究了脂肪醇和氟化醇水溶液的溶剂化性质。它们包括乙醇(Etoh)、异丙醇(2-Proh)、2，2，2-三氟乙醇(TFE)和1，1，1，3，3，3-六氟-2-丙醇(HFIP)。以两亲二醇1，4-戊二醇(1，4-PD)为溶质，在分子水平上探讨了溶剂化性质。小角中子散射(SANS)实验表明，1，4-Pd的加入显著增强了HFIP−水二元溶液的固有微观非均质性。相反，1，4-Pd加入到乙醇−、2-Proh−和TFE−水溶液中几乎不会改变混合状态。通过分子动力学模拟，得到了水分子中氧原子和醇分子中碳、氟原子在1，4-Pd附近的空间分布函数。在所研究的醇类中，这些空间分布表明HFIP分子在1，4-Pd的碳氢化合物周围形成了最强的疏水溶剂化壳层。1，4-Pd在不同醇类−水溶液中的~(13)C核磁共振和红外光谱测量表明，在脂肪醇−水溶液中，1，4-Pd碳氢化合物周围的水分子数减少。此外，在HFIP−水溶液中，HFIP分子被认为与1，4-PD的碳氢化合物发生强烈的相互作用。
We investigated the solvation properties of aqueous solutions of aliphatic alcohols and fluorinated alcohols. These included ethanol (EtOH), 2-propanol (2-PrOH), 2,2,2-trifluoroethanol (TFE), and 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP). The amphiphilic diol, 1,4-pentanediol (1,4-PD), was used as the solute to probe solvation properties at the molecular level. Small-angle neutron scattering (SANS) experiments revealed that the inherent microheterogeneity of HFIP−water binary solutions was significantly enhanced by addition of 1,4-PD. In contrast, the addition of 1,4-PD to EtOH−, 2-PrOH−, and TFE−water solutions hardly changed the mixing state. Molecular dynamics simulations were used to obtain the spatial distribution functions for the oxygen atom of water molecules and the carbon and fluorine atoms of alcohol molecules around 1,4-PD. Of the alcohols studied, these spatial distributions illustrated that HFIP molecules formed the strongest hydrophobic solvation shell around the hydrocarbons of 1,4-PD. This preferential solvation of 1,4-PD by HFIP leads to enhancement of HFIP clusters in the solutions.13C NMR and infrared spectroscopic measurements on 1,4-PD in the different alcohol−water solutions suggested that the number of water molecules around the hydrocarbons of 1,4-PD decreased in aliphatic alcohol−water solutions. Additionally, HFIP molecules are thought to strongly interact with the hydrocarbons of 1,4-PD in HFIP−water solutions.