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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Solvation states of HCl in mixed ether:acid crystals: a computational study
V Buch1, F Mohamed, Mathias Krack
1The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel. viki@fh.huji.ac.il
Abstract:
Acid solvation states are investigated in the recently discovered mixed ether:acid crystalline solids. The solids are simulated using on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP employing Gaussian basis sets. The solids are shown to display a remarkably broad range of acid solvation states, depending on the ether:acid ratio, including proton sharing in the 1:1 case, proton transfer to the ether in 1:2, and perturbed molecular acid in 1:6. The observed variation of the infrared spectra with the composition is accounted for qualitatively with the help of the calculations.
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