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Comparison of Intermolecular Forces in Anhydrous Sorbitol and Solvent Cocrystals.

Teresa M DierksTimothy M Korter
Published in: The journal of physical chemistry. A (2017)
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.
Keyphrases
  • density functional theory
  • solid state
  • molecular dynamics
  • single molecule
  • ionic liquid
  • mass spectrometry
  • quantum dots
  • molecular dynamics simulations
  • network analysis