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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 → 1-Phenylbut-3-en-2-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.6x1012 [s-1] e-216313 [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 4.04E-11
600 2.36E-7
700 1.16E-4
800 1.20E-2
900 4.47E-1
1000 8.04E0
1100 8.56E1
1200 6.14E2
1300 3.26E3
1400 1.36E4
1500 4.69E4
1600 1.39E5
1700 3.61E5
1800 8.45E5
1900 1.81E6
2000 3.59E6
2100 6.66E6
2200 1.17E7
2300 1.96E7
2400 3.14E7
2500 4.84E7