Theoretical Studies On Rate Constant For The Unimolecular Isomerization Process Of Acetone Molecule

For the reaction systems, by using RRKM theory, rateconstants of elementary reaction are calculated between298K and 3000 K. In five pathways there are four channelspass through the isomerization reaction process fromacetone to propylene oxide except the isomerization processfrom acetone to trans-methyl vinyl ether. The isomerizationprocess from acetone to trans-methyl vinyl ether is proposedvia two transition states and one intermediate. Compared therate constants of the first elementary reaction, the rateconstant of the process from acetone to propylene oxide islarger. The channel of reactions from acetone to propyleneoxide are more competitive. The next elementary reactionsare from propylene oxide to the second intermediate INT3,INT4, P3 and INT5 whose rate constants are k 4, k 5, k 6and k 7, k 5 < k 7 < k 4 < k6. The rate constants for thethird step of elementary reactions are k8 , k 9, k1 0and k1 1, k 9 < k1 1 < k8 < k10. Based on the isomerizationreaction channels and the elementary reaction constantscalculated, we infer that the possible fragments are CH3C,CH2CH, CH3O, CH2OH, COH, CH3, CH2, CH3, C2H3O etc.Surely, the fragments with the highest probability may beCH2OH and CH2CH because allyl alcohol is the mostpossible isomerization product. It is hoped that our resultsmay stimulate future studies on the acetone molecule andgain a deep understanding of the complex isomerizationreaction mechanism.