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Author(s):   Murakami, Y.; Oguchi, T.; Hashimoto, K.; Nosaka, Y.
Title:   Density Functional Study of the High-Temperature Oxidation of o-, m- and p-Xylyl Radicals
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   10652 - 10666
Year:   2009
Reference type:   Journal article
Squib:   2009MUR/OGU10652-10666

Reaction:   (1.1-methyleneoxy),6-methylene 2,4-cyclopentadiene → Benzofuran, 2,3-dihydro
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   no rate data available
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 rate constants were calculated using transition state theory, RRKM, and master equation analysis. Rate constants were calculated for wide ranges of temperatures and pressures; however, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for selected individual temperatures are presented in a tabular format.

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