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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-Phenylbut-3-en-2-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.7x1012 [s-1] e-86609 [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 1.52E3
600 4.90E4
700 5.86E5
800 3.76E6
900 1.60E7
1000 5.09E7
1100 1.31E8
1200 2.89E8
1300 5.63E8
1400 9.98E8
1500 1.64E9
1600 2.53E9
1700 3.71E9
1800 5.21E9
1900 7.07E9
2000 9.30E9
2100 1.19E10
2200 1.49E10
2300 1.83E10
2400 2.22E10
2500 2.64E10