N. Bakkas et al., THE WATER-METHANOL COMPLEXES .1. A MATRIX-ISOLATION STUDY AND AN AB-INITIO CALCULATION ON THE 1-1 SPECIES, The Journal of chemical physics, 99(5), 1993, pp. 3335-3342
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.