Born-Oppenheimer molecular dynamics for a phenol molecule in a cluster with 32 water molecules is reported. The results for the dynamics provide new theoretical informations on the role played by phenol as an hydrophobic/hydrophylic probe. Significant differences between the short-time hydrogen bond dynamics related to water-water and phenol-water interactions are observed. The vibrational spectra calculated from the Fourier transform of time correlation functions were compared with experimental data on phenol-water clusters and it was found that the average red-shift of the phenol v(OH) frequency ( 78 +/- 36 cm (1)) is less important than what is observed in small phenol-water clusters at low temperatures ( 133-312 cm (1)). (c) 2008 Elsevier B. V. All rights reserved.