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Accessibility information
Author(s):   Dibble, T.S.; Sha, Y.; Thornton, W.F.; Zhang, F.
Title:   Cis-Trans Isomerization of Chemically Activated 1-Methylallyl Radical and Fate of the Resulting 2-Buten-1-peroxy Radical
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   7603 - 7614
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012DIB/SHA7603-7614

Reaction:   (E)-2-C4H8 + ·OHH2O + (E)-CH3CH=CHCH2
Reaction order:   2
Reference reaction:   (E)-2-C4H8 + ·OHH2O + (Z)-CH3CH=CHCH2·
Reference reaction order:   2
Temperature:   300 - 700 K
Pressure:  1.01E-2 - 101 bar
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 branching ratios were calculated for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Rate constants for individual temperatures and pressures are presented in a tabular and graphical formats.

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