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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 Zahedi, Ehsan Oliaey, Ahmad Reza DELEUZE, Michael |
Issue Date: | 2017 | Source: | 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. | Notes: | Shiroudi, A (reprint author), Islamic Azad Univ, East Tehran Branch, Young Researchers & Elite Club, Tehran, Iran. abolfazl.shiroudi@uhasselt.be | Keywords: | molecular modelling; energy barriers; 2-Chloroethylsilane; elimination processes; rate constants; reaction mechanisms; electron localization function | Document URI: | http://hdl.handle.net/1942/23129 | Link to publication/dataset: | http://www.sciencedirect.com/science/article/pii/S030101041631031X | ISSN: | 0301-0104 | e-ISSN: | 1873-4421 | DOI: | 10.1016/j.chemphys.2017.01.009 | ISI #: | 000397696300016 | Rights: | (c) 2017 Elsevier B.V. All rights reserved. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2018 |
Appears in Collections: | Research publications |
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1-s2.0-S030101041631031X-main.pdf | Published version | 1.91 MB | Adobe PDF | View/Open |
Supplementary data.pdf | Supplementary material | 118.87 kB | Adobe PDF | View/Open |
Manuscript_S3.pdf Restricted Access | Published version | 1.29 MB | Adobe PDF | View/Open Request a copy |
Manuscript_F.pdf | Peer-reviewed author version | 2.8 MB | Adobe PDF | View/Open |
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