N. Bakkas et al., THE WATER-METHANOL COMPLEXES - MATRIX INDUCED STRUCTURAL CONVERSION OF THE 1-1 SPECIES, Chemical physics letters, 232(1-2), 1995, pp. 90-98
The infrared spectrum of the CH3OH:H2O heterodimer trapped in solid ar
gon has been identified from experiments at low concentration in both
dopants and by exploring a large domain of the CH3OH/H2O molar ratio.
The touchstone for the identification of its structure is the frequenc
y of the nu(CO) mode, measured at about 1031 cm-1, which implies a rol
e of proton acceptor for the methanol subunit. Ab initio calculations
at the MP2 level and also using the DFT technique provide convincing s
upport for the existence of the CH3HO...HOH form. This conclusion agre
es with that drawn in the gas phase but is opposite to that reached in
nitrogen matrix in which a sole CH3OH...OH2 structure has been identi
fied.