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Author(s):   Comandini, A.; Brezinsky, K.
Title:   Theoretical Study of the Formation of Naphthalene from the Radical/pi-Bond Addition between Single-Ring Aromatic Hydrocarbons
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   5547 - 5559
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011COM/BRE5547-5559

Reaction:   BenzobarreleneC2H2 + Naphthalene
Reaction order:   1
Temperature:   1000 - 2000 K
Rate expression:   4.33x1014 [s-1] (T/298 K)-0.10 e-229353 [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 rate constants were calculated using transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 4.04E2
1100 4.91E3
1200 3.94E4
1300 2.29E5
1400 1.03E6
1500 3.82E6
1600 1.20E7
1700 3.29E7
1800 8.05E7
1900 1.79E8
2000 3.69E8