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Author(s):   Zhang, S.; Sun, J.; Cao, H.; Qiao, Q.; He, M.
Title:   Computational study on the mechanism and kinetics of Cl-initiated oxidation of ethyl acrylate
Journal:   Struct. Chem.
Volume:   28
Page(s):   1831 - 1842
Year:   2017
Reference type:   Journal article
Squib:   2017ZHA/SUN1831-1842

Reaction:   CH2=CHC(O)OC2H5 + ·Cl → Products
Reaction order:   2
Temperature:   298 K
Pressure:  1.01 bar
Rate expression:   1.8x10-10 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures (198 - 648 K) at the pressure of 1 atm using transition state theory, RRKM, and master equation. No Arrhenius expressions are presented. Temperature dependences of the rate constants of individual channels are presented in a tabular format. However, several pathways of abstraction of chemically equivalent H atoms are treated as separate channels, with separate rate constant values given. The collider bath gas is not specifed.

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