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Accessibility information
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 → 1,3-Butadiene + Phenyl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   2.79x1015 [s-1] (T/298 K)-1.00 e-204598 [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 7.02E-7
600 2.14E-3
700 6.41E-1
800 4.54E1
900 1.23E3
1000 1.71E4
1100 1.45E5
1200 8.59E5
1300 3.84E6
1400 1.38E7
1500 4.15E7
1600 1.09E8
1700 2.52E8
1800 5.33E8
1900 1.04E9
2000 1.88E9
2100 3.22E9
2200 5.24E9
2300 8.14E9
2400 1.22E10
2500 1.76E10