Title of article :
Van der Waals interactions in a monosolvated chiral fluorinated molecule: R2PI vibroelectronic spectra of (R)-1-phenyl-2,2,2-trifluoroethanol clustered with water
Author/Authors :
Giardini، نويسنده , , A. and Rondino، نويسنده , , F. and Cattenacci، نويسنده , , G. and Paladini، نويسنده , , A. and Piccirillo، نويسنده , , S. and Satta، نويسنده , , M. and Speranza، نويسنده , , M.، نويسنده ,
Abstract :
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.
