HCl solvation in methanol clusters and nanoparticles: Evidence for proton-wires
CHEMICAL PHYSICS LETTERS, cilt.422, ss.179-183, 2006 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 422
- Basım Tarihi: 2006
- Doi Numarası: 10.1016/j.cplett.2006.02.064
- Dergi Adı: CHEMICAL PHYSICS LETTERS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.179-183
- Süleyman Demirel Üniversitesi Adresli: Hayır
Özet
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.