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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 → 2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl)
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.1x1012 [s-1] e-220078 [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 1.12E-11
600 7.63E-8
700 4.16E-5
800 4.70E-3
900 1.86E-1
1000 3.51E0
1100 3.90E1
1200 2.90E2
1300 1.58E3
1400 6.77E3
1500 2.39E4
1600 7.19E4
1700 1.90E5
1800 4.52E5
1900 9.80E5
2000 1.97E6
2100 3.69E6
2200 6.55E6
2300 1.10E7
2400 1.78E7
2500 2.77E7