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

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dc.creator Buch, V
dc.creator Uras-Aytemiz, N
dc.creator Sadlej, J
dc.creator Devlin, JP
dc.date 2006-04-28T00:00:00Z
dc.date.accessioned 2021-12-03T11:15:20Z
dc.date.available 2021-12-03T11:15:20Z
dc.identifier 122c7733-7945-44eb-b1d7-4c7ccdb0e6b2
dc.identifier 10.1016/j.cplett.2006.02.064
dc.identifier https://avesis.sdu.edu.tr/publication/details/122c7733-7945-44eb-b1d7-4c7ccdb0e6b2/oai
dc.identifier.uri http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/90029
dc.description 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. (c) 2006 Elsevier B.V. All rights reserved.
dc.language eng
dc.rights info:eu-repo/semantics/closedAccess
dc.title HCl solvation in methanol clusters and nanoparticles: Evidence for proton-wires
dc.type info:eu-repo/semantics/article

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