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:   1-Phenylbut-3-en-2-yl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   4.6x10¹⁰ [s^-1] e^{-102508 [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	9.00E-1
600	5.48E1
700	1.03E3
800	9.33E3
900	5.17E4
1000	2.03E5
1100	6.24E5
1200	1.59E6
1300	3.50E6
1400	6.89E6
1500	1.24E7
1600	2.07E7
1700	3.26E7
1800	4.88E7
1900	6.99E7
2000	9.67E7
2100	1.30E8
2200	1.69E8
2300	2.16E8
2400	2.70E8
2500	3.32E8