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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-Phenylbut-3-en-2-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.5x1012 [s-1] e-108366 [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 7.17E0
600 5.52E2
700 1.23E4
800 1.26E5
900 7.71E5
1000 3.28E6
1100 1.07E7
1200 2.88E7
1300 6.64E7
1400 1.36E8
1500 2.53E8
1600 4.35E8
1700 7.02E8
1800 1.08E9
1900 1.57E9
2000 2.22E9
2100 3.02E9
2200 4.01E9
2300 5.19E9
2400 6.57E9
2500 8.17E9