Structures of size-selected hydrogen-bonded phenol-(H2O)n clusters in S0, S1 and ion

Takayuki Ebata, Asuka Fujii, Naohiko Mikami

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The structures of the size-selected hydrogen-bonded phenol-(H2O)n clusters were investigated by analysing the OH stretching vibrational spectra in S0, S1 and the ionic states. Several spectroscopic methods were applied to measure the vibrational spectra of the clusters; Ionization detected IR (IDIR) and fluorescence detected IR (FDIR) spectroscopies for the neutral clusters, and trapped ion infrared multiphoton dissociation spectroscopy for the ionic clusters. In S0, characteristic red shifts of the OH stretch vibrations upon hydrogen bond (H-bond) formation were observed and it was confirmed that the most stable clusters for 2 ≤ n ≤ 4 have the ring-form structure. The observed OH stretching vibrations fit well with the calculated ones which were obtained by Watanabe and Iwata with ab initio molecular orbital calculations. In S1, the reduction of the frequency of the OH stretch vibrations upon H-bond was found to be much larger compared to that in S0. The result demonstrates the evidence that a proton of the phenolic OH group is more attracted to H2O (proton acceptor), that is, an acidity of phenol increases in S1. The increase of the acidity in S1 leads a drastic distortion of the ring structure of the phenol-(H2O)2 cluster, which is the smallest ring-form cluster. In the ionic cluster, an indication of the proton transfer was obtained for the clusters with n ≥ 3 by the observation of the OH stretch vibration characteristic to the hydrated hydronium ions.

Original languageEnglish
Pages (from-to)111-124
Number of pages14
JournalInternational Journal of Mass Spectrometry and Ion Processes
Issue number1-3
Publication statusPublished - 1996


  • Hydrogen-bonded clusters
  • Phenol-(HO)

ASJC Scopus subject areas

  • Spectroscopy


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