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Author(s):   Oliaey, A.R.; Shiroudi, A.; Zahedi, E.; Deleuze, M.S.
Title:   Theoretical study on the mechanisms and kinetics of the beta-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis
Journal:   React. Kinet. Mech. Catal.
Volume:   124
Page(s):   27 - 44
Year:   2018
Reference type:   Journal article
Squib:   2018OLI/SHI27-44

Reaction:   CHCl2CH2SiCl3CH2=CHCl + SiCl4
Reaction order:   1
Temperature:   424 - 494 K
Pressure:  1.00E-10 - 100 bar
Rate expression:   no rate data available
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 and RRKM. Rate constants were calculated for ranges of temperatures and pressures; however, no Arrhenius expressions are given. Instead, high-pressure-limit rate constants are presented in a tabular format and pressure dependences - in a graphical format.

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