Dierks Teresa M, Korter Timothy M
Department of Chemistry, Syracuse University , 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, United States.
J Phys Chem A. 2017 Aug 3;121(30):5720-5727. doi: 10.1021/acs.jpca.7b04313. Epub 2017 Jul 21.
The hygroscopicity of solid sorbitol is important for its utilization as a sweetener in the pharmaceutical and food industries. The molecular foundations of sorbitol hydration characteristics are explored here using two solvated cocrystals, sorbitol-water and sorbitol-pyridine. In this work, solid-state density functional theory and terahertz time-domain spectroscopy were used to evaluate the relative stabilities of these cocrystals as compared to anhydrous sorbitol in terms of conformational and cohesive energies. The modification of the hydrogen-bonding network in crystalline sorbitol by solvent molecules gives new insight into the origins of the notable stability of sorbitol-water as compared to similar solids such as mannitol-water. In particular, the energy analysis reveals that the relative instability of the mannitol hydrate is based primarily in the lack of water-water interactions which provide considerable stabilization in the sorbitol-water crystal.
固体山梨醇的吸湿性对于其在制药和食品工业中作为甜味剂的应用至关重要。本文利用两种溶剂化共晶体——山梨醇 - 水和山梨醇 - 吡啶，探索了山梨醇水合特性的分子基础。在这项工作中，采用固态密度泛函理论和太赫兹时域光谱，从构象能和内聚能方面评估了这些共晶体与无水山梨醇相比的相对稳定性。溶剂分子对结晶山梨醇中氢键网络的修饰，为理解山梨醇 - 水与类似固体（如甘露醇 - 水）相比具有显著稳定性的起源提供了新的视角。特别是，能量分析表明，甘露醇水合物的相对不稳定性主要源于缺乏在山梨醇 - 水晶体中提供相当稳定作用的水 - 水相互作用。
