Direct observation of weak hydrogen bonds in micro-solvated phenol : Infrared spectroscopy of OH stretching vibrations of phenol-CO and -CO2 in S0 and D0
A. Fujii, T. Ebata, and N. Mikami,
J. Phys. Chem. A 106, 10124 (2002).

Infrared spectroscopy was applied to phenol-CO and phenol-CO2 clusters in a molecular beam, and the OH stretching vibrations of these clusters were observed both in their neutral (S0) and cationic (D0) ground states. Their OH frequency in S0 shows a small but definite low-frequency shift, indicating that the phenol moiety acts as a proton donor in their hydrogen-bonded structures. The magnitude of the frequency shifts well correlates with proton affinities of the proton accepting CO and CO2 molecules. The OH stretching vibrations in D0 showed a substantial low-frequency shift, representing that the hydrogen bond strength is remarkably enhanced upon ionization. Density functional theoretical calculations of the cluster structures were carried out to support discussion.

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