THE WATER-METHANOL COMPLEXES .1. A MATRIX-ISOLATION STUDY AND AN AB-INITIO CALCULATION ON THE 1-1 SPECIES

The infrared spectrum of the CH3OH:H2O COMPlex isolated in a nitrogen matrix is here reported. The complex is identified through observation of all three internal modes of the water moiety and 10 out of 12 vibr ations of the methanol subunit. Several conformers of the CH3OH ... OH 2 are evidenced through ir photochemical and thermal conversion proces s, but none corresponds to the reverse CH3HO ... HOH structure, with w ater playing the role of the proton donor. Ab initio calculations on b oth structures have been performed to obtain their equilibrium geometr ies and vibrational spectra. They allow to account for the ir spectral changes (frequencies as well as intensities) of the two submolecules interacting through hydrogen bonding within the complex.