Deuterium exchange in water-methanol systems: Calculation of equilibrium constants

Abstract

Equilibrium constants for a number of water-alcohol deuterium exchange reactions in the gas phase are calculated from harmonic frequencies of CH₃OH, CH₃OD, CD₃OH and CD₃OD obtained from recent infrared studies. These are combined with vapour-pressure isotope effects to give equilibrium constants for the same reactions in the liquid phase. Calculated equilibrium constants agree well with most published experimental values.