Kinetic and quantum chemical studies on the esterification of acetic acid with n-butanol catalysed by a NaY zeolite-supported organophosphonic acid

摘要

The esterification of acetic acid with n-butanol catalysed by NaY zeolite molecular sieve-supported organophosphonic acid has been studied. The effects of the most relevant variables of the process, such as the molar ratio between alcohol and acid, and the amount of catalyst utilised, have been studied to optimize the reaction conditions, and the final conversion achieved could reach 96.55%. Moreover, the kinetics and quantum chemistry of this reaction were also studied, and the relevant values of the activation energy, pre-exponential factor, Mulliken charge distribution, and protonation energy were obtained.