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Ab initio molecular orbital calculations on hydrogen bonding in binary water-alcohol mixtures: (CH3OH)2(H2O), (CH3OH) (H2O)2, and (CF3CH2OH)(H2O)

Ab initio LCAO-SCF molecular orbital calculations have been performed on open-chain and cyclic trimers containing methanol and water and on dimers containing 2,2,2-trifluoroethanoI and water. These calculations were done in conjunction with experimental studies of molecular association in vapors of binary mixtures. Equilibrium structures and energies were determined using the minimal STO-3G basis set. The 2:1 and 1:2 methanol-water cyclic trimers have similar binding energies and are more stable than their respective open-chain trimers. Limited calculations were carried out to assess the importance of polarization functions and correlation energy in the methanol-water trimers. These calculations confirmed the STO-3G predictions. The most stable trifluoroethanol-water dimer has an O—H O and an H F hydrogen bond. It has a larger interaction energy than either a trifluoroethanol dimer or a water dimer.