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Author(s):   Alvarez-Idaboy, J.R.; Cruz-Torres, A.; Galano, A.; Ruiz-Santoyo, M.E.
Title:   Structure-reactivity relationship in ketones plus OH reactions: A quantum mechanical and TST approach
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   2740 - 2749
Year:   2004
Reference type:   Journal article
Squib:   2004ALV/CRU2740-2749

Reaction:   (CH3)2CO + ·OHCH3C(O)CH2(·) + H2O
Reaction order:   2
Temperature:   280 - 440 K
Rate expression:   5.18x10-12 [cm3/molecule s] e-8201 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   The authors used CCSD(T)//BHandHLYP/6-311G(d,p) calculations to study the OH hydrogen abstraction reaction from acetone, 2-pentanone, and methyl butanone (3-methyl-2-butanone). The calulations appear to confirm the formation of a hydogen-bonded transition-state complex involving the carbonyl oxygen for some H abstractions, particularly those beta to the carbonyl, which result in a 6-center transition state. Good agreement between calculated and experimental k at 298 K has been obtained.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
280 1.53E-13
300 1.93E-13
325 2.49E-13
350 3.09E-13
375 3.73E-13
400 4.40E-13
425 5.09E-13
440 5.51E-13