Kinetics Database Resources
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
Page(s): 3829 - 3843
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
Benzene + CH2=CHCH=CH· → 2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl)
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Rate constant values calculated from the Arrhenius expression: