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) → 1-Phenylbut-3-en-2-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.6x10¹² [s^-1] e^{-124683 [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	1.51E-1
600	2.24E1
700	7.95E2
800	1.16E4
900	9.29E4
1000	4.91E5
1100	1.92E6
1200	5.98E6
1300	1.56E7
1400	3.57E7
1500	7.28E7
1600	1.36E8
1700	2.36E8
1800	3.85E8
1900	5.98E8
2000	8.87E8
2100	1.27E9
2200	1.75E9
2300	2.36E9
2400	3.09E9
2500	3.97E9