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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-Phenylbut-3-en-2-yl → 2,3-Dihydro-1-methylinden-2-yl
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   4.0x1012 [s-1] e-104182 [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 5.23E1
600 3.41E3
700 6.73E4
800 6.31E5
900 3.59E6
1000 1.45E7
1100 4.52E7
1200 1.17E8
1300 2.61E8
1400 5.19E8
1500 9.42E8
1600 1.59E9
1700 2.52E9
1800 3.79E9
1900 5.47E9
2000 7.61E9
2100 1.03E10
2200 1.34E10
2300 1.72E10
2400 2.16E10
2500 2.66E10