DFT Study of kinetics and thermodyna mics of proton tra nsfer and proton-bo und dimer formation of methyl isobutyl ketone and ۲,۴- dimethyl p yridine

Protonation and proton-bound dim er formati on are the most important ion-molecule rea ctions o ccuring in ion mobility (IMS) and mass spectro metry based experiments [۱,۲]. (....) protonation (۱) (...) proton-bound di mer formation (۲) The number of water molecules֖(n) depends o n the water content of the gas in w hich the re action h appens. It strongly affects the kinetics and thermodynamics of the reactions. Th e kinetics of the reaction ۱ an d ۲ have been experime ntally studi ed [۲]. In this work, the kinetics and thermodynamics o f protonation and proton-bound d imer forma tion of methyl isobut yl ketone ( MIBK), dim ethyl methyl phos phonate (DMMP) and ۲,۴-dimethyl pyridine (DMP) are theoretically studied using d ensity func tional theory (DFT) methods at ۲۹۸ K.

کلیدواژه ها:

Proton transfer ، Proton- bound dimer ، DFT ، Kin etics ، Thermodynamics