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Author(s):   Vijayakumar, S.; Ramya, C.B.; Kumar, A.; Rajakumar, B.
Title:   Kinetic investigations of Cl atom initiated photo-oxidation reactions of cyclic unsaturated hydrocarbons in the gas phase: an experimental and theoretical study
Journal:   New J. Chem.
Volume:   41
Page(s):   7491 - 7505
Year:   2017
Reference type:   Journal article
Squib:   2017VIJ/RAM7491-7505

Reaction:   (Z)-Cycloheptene + ·Cl → Products
Reaction order:   2
Temperature:   200 - 400 K
Rate expression:   6.4x10-13 [cm3/molecule s] e18375 [±624 J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Branching fractions of abstraction and addition channels are presented in a graphical format.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 4.03E-8
225 1.18E-8
250 4.42E-9
275 1.98E-9
300 1.01E-9
325 5.75E-10
350 3.54E-10
375 2.32E-10
400 1.61E-10