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Author(s):   Fascella, S.; Cavallotti, C.; Rota, R.; Carra, S.
Title:   Quantum chemistry investigation of key reactions involved in the formation of naphthalene and indene
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   3829 - 3843
Year:   2004
Comments:   Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion.
Reference type:   Journal article
Squib:   2004FAS/CAV3829-3843

Reaction:   1-Phenylbut-3-en-2-yl → + 1-Phenyl-1,3-butadiene(E)
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   2.4x1012 [s-1] e-195811 [J/mole]/RT
Category:  Theory
Data type:   Ab initio

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 8.40E-9
600 2.16E-5
700 5.87E-3
800 3.94E-1
900 1.04E1
1000 1.42E2
1100 1.21E3
1200 7.19E3
1300 3.26E4
1400 1.19E5
1500 3.64E5
1600 9.72E5
1700 2.31E6
1800 4.99E6
1900 9.93E6
2000 1.85E7
2100 3.23E7
2200 5.38E7
2300 8.58E7
2400 1.31E8
2500 1.95E8