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

K. Le Barbu (1) , F. Lahmani (1) , M. Mons (2) , M. Broquier (1) , A. Zehnacker-Rentien (1)

1 PPM - Laboratoire de Photophysique Moléculaire
2 LFP - URA 2453 - Laboratoire Francis PERRIN

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– 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.

Domaines: Chimie théorique et/ou physique

K. Le Barbu, F. Lahmani, M. Mons, M. Broquier, A. Zehnacker-Rentien. IR-UV investigation of the structure of the 1-phenylethanol chromophore and its hydrated complexes. Physical Chemistry Chemical Physics, 2001, 3, pp.4684-4688. ⟨10.1039/b105036m⟩. ⟨hal-00144687⟩