The water-methanol complexes. Matrix induced structural conversion of the 1-1 species

• Published in: Chemical physics letters Vol. 232; no. 1; pp. 90 - 98
• Main Authors: Bakkas, N., Bouteiller, Y., Loutellier, A., Perchard, J.P., Racine, S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 06-01-1995
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/0009-2614(94)01318-P

The infrared spectrum of the CH
3OH:H
2O heterodimer trapped in solid argon has been identified from experiments at low concentration in both dopants and by exploring a large domain of the CH
3OH/H
2O molar ratio. The touchstone for the identification of its structure is the frequency of the
ν
CO mode, measured at about 1031 cm
−1, which implies a role of proton acceptor for the metahnol subunit. Ab initio calculations at the MP2 level and also using the DFT technique provide convincing support for the existence of the CH
3HO/3.HOH form. This conclusion agrees with that drawn in the gas phase but is opposite to that reached in nitrogen matrix in which a sole CH
3OH/3.OH
2 structure has been identified.