HCl solvation in methanol clusters and nanoparticles: Evidence for proton-wires

Conditions for proton delocalization were explored in methanol molecular wires, using on-the-fly simulations of mixed HCl–methanol clusters. HCl embedded in a methanol ring releases a proton into the ring provided that an additional H-bonding molecule solvates the chloride. The corresponding infrared spectrum displays broad bands assignable to specific proton states, and underlying continuum reflecting the fluxional nature of the proton. The calculated cluster spectrum is similar to the one measured for the HCl–adsorbate/methanol surface system at high HCl coverage, indicating significant extent of proton delocalization within the surface.