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Author(s):   Burgess, D.R.; Manion, J.A.
Title:   Ab initio calculations and RRKM/Master Equation modeling of chloroalkanes -> alkenes + HCl reactions for use in comparative rate studies
Journal:   Int. J. Chem. Kinet.
Volume:   44
Page(s):   369 - 385
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012BUR/MAN369-385

Reaction:   sec-C4H9Cl(Z)-2-C4H8 + HCl
Reaction order:   1
Temperature:   630 K
Pressure:  0.61 bar
Rate expression:   3.8x1013 [s-1] e-214700 [J/mole]/RT
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 for wide ranges of temperatures and pressures using transition state theory and master equation. The computations were used, in conjunction with experimentally determined rate constants, to develop RRKM/Master Equation models and thereby allow extrapolation of the experimental data over an extended range of temperatures. The reaction is close to the high pressure limit under the conditions used in calculating the quoted results.

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