Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol

Binary mixtures of water with acetone, acetonitrile, and methanol were examined. Acetone and acetonitrile caused a large red-shift in the librational band of water, while the same band underwent a slight blue-shift in methanol/water mixtures. These trends were reproduced by the molecular dynamics simulations. Hydrogen bonding environment in the mixtures was also examined.