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http://hdl.handle.net/1942/23129
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DC Field | Value | Language |
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dc.contributor.author | SHIROUDI, Abolfazl | - |
dc.contributor.author | Zahedi, Ehsan | - |
dc.contributor.author | Oliaey, Ahmad Reza | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2017-02-17T14:53:31Z | - |
dc.date.available | 2017-02-17T14:53:31Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | CHEMICAL PHYSICS, 485-486, p. 140-148 | - |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | http://hdl.handle.net/1942/23129 | - |
dc.description.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. | - |
dc.description.sponsorship | All calculations presented in this work have been performed at the Flemish Supercomputer Center (Vlaams Supercomputer Centrum). This cluster has been financed by budgets obtained from the Katholieke Universiteit Leuven, as well as from individual contributions by users, and funding obtained from the Hercules foundation and the Flemish government. | - |
dc.language.iso | en | - |
dc.rights | (c) 2017 Elsevier B.V. All rights reserved. | - |
dc.subject.other | molecular modelling; energy barriers; 2-Chloroethylsilane; elimination processes; rate constants; reaction mechanisms; electron localization function | - |
dc.title | Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 148 | - |
dc.identifier.spage | 140 | - |
dc.identifier.volume | 485-486 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Shiroudi, A (reprint author), Islamic Azad Univ, East Tehran Branch, Young Researchers & Elite Club, Tehran, Iran. abolfazl.shiroudi@uhasselt.be | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1016/j.chemphys.2017.01.009 | - |
dc.identifier.isi | 000397696300016 | - |
dc.identifier.url | http://www.sciencedirect.com/science/article/pii/S030101041631031X | - |
item.fullcitation | SHIROUDI, Abolfazl; Zahedi, Ehsan; Oliaey, Ahmad Reza & DELEUZE, Michael (2017) Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories. In: CHEMICAL PHYSICS, 485-486, p. 140-148. | - |
item.fulltext | With Fulltext | - |
item.validation | ecoom 2018 | - |
item.contributor | SHIROUDI, Abolfazl | - |
item.contributor | Zahedi, Ehsan | - |
item.contributor | Oliaey, Ahmad Reza | - |
item.contributor | DELEUZE, Michael | - |
item.accessRights | Open Access | - |
crisitem.journal.issn | 0301-0104 | - |
crisitem.journal.eissn | 1873-4421 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
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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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