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Author(s):   Xu, X.S.; Hu, Z.; Jin, M.X.; Liu, H.; Ding, D.
Title:   Studies on the isomerization of acetone CH3COCH3
Journal:   J. Mol. Struct. THEOCHEM
Volume:   638
Page(s):   215 - 228
Year:   2003
Reference type:   Journal article
Squib:   2003XU/HU215-228

Reaction:   MethyloxiraneAcetone
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Barrier heights only. Ab initio study of the energetics of isomerization pathways for Acetone to Propylene Oxide, Methyl Vinyl Ether, 3-Hydroxypropene, and Propen-2-ol. Calculated energies at the QCISD(T)/cc-pVDZ level using B3LYP/6-31G(d,p) geometries. The authors refer to an earlier similar work by a different group for the same system and there are some signficant differences [Dubnikova and Lifshitz, J. Phys. Chem. A 104, 4489 (2000)]. The barrier heights in the earlier work were significantly lower (~20 kcal/mol). Rate constants derived from the transition states in the earlier work agreed well experimentally-derived rate expressions.

Some of the energetics found in the paper are given here. See paper for more.
Propylene Oxide -> CH2=CH-OCH3 Ea = 61kcal/mol Hr = -3 kcal/mol
Propylene Oxide -> CH2=CH-CH2OH Ea = 63 kcal/mol Hr = -7 kcal/mol
Propylene Oxide -> CH3C(O)CH3 Ea = 78 kcal/mol Hr = -32 kcal/mol
Proplyene Oxide -> CH2=C(OH)-CH3 Ea = 82 kcal/mol Hr = -15 kcal/mol

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