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Author(s):   Pfaendtner, J.;Yu, X.R.;Broadbelt, L.J.
Title:   Quantum chemical investigation of low-temperature intramolecular hydrogen transfer reactions of hydrocarbons
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   10863 - 10871
Year:   2006
Reference type:   Journal article
Squib:   2006PFA/YU10863-10871

Reaction:   (CH3)2CHO2(CH3)2CO + ·OH
Reaction order:   1
Temperature:   300 - 1000 K
Rate expression:   3.98x1012 [s-1] e-174054 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Structure-reactivity relationships were explored.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.97E-18
350 4.21E-14
400 7.43E-11
450 2.49E-8
500 2.61E-6
550 1.17E-4
600 2.80E-3
650 4.10E-2
700 4.09E-1
750 3.01E0
800 1.72E1
850 8.02E1
900 3.15E2
950 1.07E3
1000 3.22E3