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Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol
Nevin Uras-Aytemiz1, F Mine Balcı2, J Paul Devlin3
1Department of Chemistry, Karabük University, 78050 Karabük, Turkey and Department of Basic Science, Bandırma Onyedi Eylül University, 10200 Bandırma, Balikesir, Turkey.
Abstract:
Solvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl-CH3OH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form. Requirements for acid solvation/ionization are discussed in context with the results for methanol clusters.
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