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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:   2,3-Dihydro-1-methylinden-2-yl → Indene + ·CH3
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   5.0x1013 [s-1] e-131796 [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 8.52E-1
600 1.68E2
700 7.32E3
800 1.24E5
900 1.12E6
1000 6.53E6
1100 2.76E7
1200 9.17E7
1300 2.53E8
1400 6.05E8
1500 1.29E9
1600 2.49E9
1700 4.46E9
1800 7.49E9
1900 1.19E10
2000 1.81E10
2100 2.64E10
2200 3.71E10
2300 5.08E10
2400 6.77E10
2500 8.82E10