Van der Waals interactions in a monosolvated chiral fluorinated molecule: R2PI vibroelectronic spectra of (R)-1-phenyl-2,2,2-trifluoroethanol clustered with water

One colour mass selected resonant two photon ionization R2PI spectra of supersonically expanded (R)-1-phenyl-2,2,2-trifluoroethanol (FER) and its complex with water are reported. The excitation spectra are analyzed and discussed on the basis of theoretical predictions at the B3LYP/6-31G** level of theory. In the most stable conformer of FER, the OH group establishes an intramolecular hydrogen bond with one of the fluorine atoms of CF3. In the FER/water complex the formation of a structure in which the water molecule acts as proton acceptor from the OH group and proton donor to the fluorine atom of the CF3 group is found. (c) 2007 Elsevier B.V. All rights reserved.