Franks N P, Abraham M H, Lieb W R
Biophysics Section, Blackett Laboratory, Imperial College of Science, Technology & Medicine, London, U.K.
J Pharm Sci. 1993 May;82(5):466-70. doi: 10.1002/jps.2600820507.
We recorded X-ray diffraction patterns from n-octane, n-octanol, and fully hydrated n-octanol. These patterns were analyzed using a modified version of the Percus-Yevick hard-sphere theory for liquids. A model is presented for the molecular organization of n-octanol that accurately predicts the observed diffraction patterns. The octanol molecules are associated in aggregates, with their hydroxyl groups forming roughly spherical clusters and their hydrocarbon chains pointing outwards, almost fully extended. When n-octanol is hydrated, the overall organization does not change greatly, but water molecules coordinate the hydroxyl groups in the clusters. Estimates are made for the maximum number of octanol molecules in the aggregates.
我们记录了正辛烷、正辛醇和完全水合正辛醇的X射线衍射图谱。使用针对液体的Percus-Yevick硬球理论的修改版本对这些图谱进行了分析。提出了一个正辛醇分子组织模型，该模型准确地预测了观察到的衍射图谱。正辛醇分子聚集成聚集体，其羟基形成大致球形的簇，其烃链向外伸展，几乎完全伸直。当正辛醇水合时，整体结构变化不大，但水分子使簇中的羟基配位。对聚集体中正辛醇分子的最大数量进行了估计。
