NIST Chemical Kinetics Database

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:   2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl) → Benzene + CH₂=CHCH=CH·
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   6.04x10¹³ [s^-1] (T/298 K)^-1.00 e^{-131796 [J/mole]/RT}
Category: Theory
Data type:   Ab initio

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
500	6.14E-1
600	1.01E2
700	3.76E3
800	5.58E4
900	4.49E5
1000	2.35E6
1100	9.03E6
1200	2.75E7
1300	7.01E7
1400	1.56E8
1500	3.09E8
1600	5.60E8
1700	9.45E8
1800	1.50E9
1900	2.26E9
2000	3.25E9
2100	4.52E9
2200	6.08E9
2300	7.95E9
2400	1.02E10
2500	1.27E10