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Author(s):   Vijayakumar, S.; Kumar, A.; Rajakumar, B.
Title:   Experimental and computational kinetic investigations for the reactions of Cl atoms with unsaturated ketones in the gas phase
Journal:   New J. Chem.
Volume:   41
Page(s):   14299 - 14314
Year:   2017
Reference type:   Journal article
Squib:   2017VIJ/KUM14299-14314

Reaction:   5-Hexen-2-one + ·Cl → Products
Reaction order:   2
Temperature:   275 - 400 K
Rate expression:   3.2x10-12 [±2.7x10-13 cm3/molecule s] e12763 [±200 J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. Channel-specific rate constants at selected temperatures are presented in the supporting information in a tabular format.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
275 8.50E-10
300 5.34E-10
325 3.60E-10
350 2.57E-10
375 1.92E-10
400 1.49E-10