Abstract

PM3 study of the effects of -methylation on the gas-phase kinetics of thermal decomposition of ethyl acetates

Author(s): I.A.Adejoro

The effects of -methylation on the gas-phase reaction kinetics andmechanism of the pyrolysis of ethyl acetates was studied theoretically at semiempirical PM3 level.All the calculations showed that the thermal decomposition of these alkyl acetates is a concerted asynchronous process via a six-membered cyclic transition state. The overall result of the calculations shows that -methyl substitution has a steric releasing effect in the transition state, hence it is rate enhancing. Also it is found that rate enhancement due to C4-O1 bond stretching in the formation of the T.S. is more significant as a rate determinant than the acidic nature of the  hydrogen eliminated. The first order rate coefficients and computed activation parameters predicted by PM3 method are in good agreement with the experimental results for the series studied.


Share this       
izmir escort izmir escort bursa escort antalya escort izmir escort porno porno izle türk porno izmir escort bursa escort porno indir izle