Born–Oppenheimer molecular dynamics of phenol in a water cluster

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 νOH frequency (78 ± 36 cm−1) is less important than what is observed in small phenol–water clusters at low temperatures (133–312 cm−1).