IR–UV investigation of the structure of the 1-phenylethanol chromophore and its hydrated complexes

The structure of the 1-phenylethanol molecule and its hydrated complexes has been investigated by means of laser-induced fluorescence and IR fluorescence-dip spectroscopy in the region of the OH vibration, coupled with DFT calculations. The isolated chromophore has a gauche conformation with the OH group slightly interacting with the aromatic cycle. In the singly hydrated complex, the water molecule acts as a proton acceptor from the OH group of the chromophore and is involved as a donor in the OH–π interaction with the aromatic ring. The 1:2 water complex consists of a water dimer acting as an acceptor from the OH group of 1-phenylethanol and as a donor to its aromatic ring.