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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:   1,4,4a,8a-Tetrahydronaphthalen-4a-yl → 1,4-Dihydronaphthalene +
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   7.8x1012 [s-1] e-133470 [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 8.89E-2
600 1.87E1
700 8.56E2
800 1.51E4
900 1.40E5
1000 8.33E5
1100 3.58E6
1200 1.21E7
1300 3.38E7
1400 8.17E7
1500 1.76E8
1600 3.43E8
1700 6.18E8
1800 1.04E9
1900 1.67E9
2000 2.55E9
2100 3.73E9
2200 5.29E9
2300 7.26E9
2400 9.71E9
2500 1.27E10