Relative strength of hydrogen bond interaction in alcohol–water complexes

Hydrogen binding energies are calculated for the different isomers of 1:1 complexes of methanol, ethanol and water using ab initio methods from MP2 to CCSD(T). Zero-point energy vibration and counterpoise corrections are considered and electron correlation effects are analyzed. In methanol–water and ethanol–water the most stable heterodimer is the one where the water plays the role of proton donor. In methanol–ethanol the two isomers have essentially the same energy and no favorite heterodimer could be discerned. The interplay between the relative binding energy is briefly discussed in conjunction with the incomplete mixing of alcohol–water systems. 2004 Elsevier B.V. All rights reserved.