Compatibility between methanol and water in the three-dimensional cage formation of large-sized protonated methanol-water mixed clusters

Ken Ichiro Suhara, Asuka Fujii, Kenta Mizuse, Naohiko Mikami, Jer Lai Kuo

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Infrared spectra of large-sized protonated methanol-water mixed clusters, H+ (MeOH)m (H2 O)n (m=1-4, n=4-22), were measured in the OH stretch region. The free OH stretch bands of the water moiety converged to a single peak due to the three-coordinated sites at the sizes of m+n=21, which is the magic number of the protonated water cluster. This is a spectroscopic signature for the formation of the three-dimensional cage structure in the mixed cluster, and it demonstrates the compatibility of a small number of methanol molecules with water in the hydrogen-bonded cage formation. Density functional theory calculations were carried out to examine the relative stability and structures of selected isomers of the mixed clusters. The calculation results supported the microscopic compatibility of methanol and water in the hydrogen-bonded cage development. The authors also found that in the magic number clusters, the surface protonated sites are energetically favored over their internal counterparts and the excess proton prefers to take the form of H3 O+ despite the fact that the proton affinity of methanol is greater than that of water.

Original languageEnglish
Article number194306
JournalJournal of Chemical Physics
Volume126
Issue number19
DOIs
Publication statusPublished - 2007 May 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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