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©NIST, 2013
Accessibility information
Author(s):   Ye, L.; Li, W.; Qi, F.
Title:   Pressure-dependent branching in initial decomposition of gamma-valerolactone: a quantum chemical/RRKM study
Journal:   RSC Adv.
Volume:   8
Page(s):   12975 - 12983
Year:   2018
Reference type:   Journal article
Squib:   2018YE/LI12975-12983

Reaction:   4-Pentenoic acid1-C4H8 + CO2
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   2.42x1012 [s-1] (T/298 K)1.30 e-290403 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 9.56E-7
900 1.42E-4
1000 7.92E-3
1100 2.14E-1
1200 3.39E0
1300 3.52E1
1400 2.65E2
1500 1.53E3
1600 7.12E3
1700 2.78E4
1800 9.38E4
1900 2.79E5
2000 7.49E5