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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|
|Authors: ||Shiroudi, Abolfazl|
Oliaey, Ahmad Reza
Deleuze, Michael S.
|Issue Date: ||2017|
|Citation: ||CHEMICAL PHYSICS, 485-486, p. 140-148|
|Abstract: ||The thermal decomposition kinetics of 2-chloroethylsilane and derivatives in the gas phase has been studied computationally using density functional theory, along with various exchange-correlation functionals (UM06-2x and ωB97XD) and the aug-cc-pVTZ basis set. The calculated energy profile has been supplemented with calculations of kinetic rate constants under atmospheric pressure and in the fall-off regime, using transition state theory (TST) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) theory. Activation energies and rate constants obtained using the UM06-2x/aug-cc-pVTZ approach are in good agreement with the experimental data. The decomposition of 2-chloroethyltriethylsilane species into the related products [C2H4 + Et3SiCl] is characterized by 6 successive structural stability domains associated to the sequence of catastrophes C8H19SiCl: 6-C†FCC†[FF]-0: C6H15SiCl + C2H4. Breaking of Si–C bonds and formation of Si–Cl bonds occur in the vicinity of the transition state.|
|Link to publication: ||http://www.sciencedirect.com/science/article/pii/S030101041631031X|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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