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Title: Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories
Journal: Chem. Phys.
Volume: 485
Page(s): 140 - 148
Year: 2017
Reference type: Journal article
Squib: 2017SHI/ZAH140-148
Reaction:
ClCH2CH2SiCl3 → C2H4 + SiCl4
Reaction order:
1
Temperature:
570 - 690
K
Pressure: 1.00E-12 - 100 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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory and RRKM. No Arrhenius expressions are given. Rate constants at individual temperature and pressure combinations are presented in tabular format.
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