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http://hdl.handle.net/1942/16813
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DC Field | Value | Language |
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dc.contributor.author | SHIROUDI, Abolfazl | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2014-05-23T12:52:56Z | - |
dc.date.available | 2014-05-23T12:52:56Z | - |
dc.date.issued | 2014 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, 118 (20), p. 3625-3636 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/1942/16813 | - |
dc.description.abstract | Reaction mechanisms for the initial stages of naphthalene oxidation at high temperatures (T ≥ 600 K) have been studied theoretically using density functional theory along with various exchange-correlation functionals, as well as the benchmark CBS-QB3 quantum chemical approach. These stages correspond to the removal of hydrogen atoms by hydroxyl radical and the formation thereby of 1- and 2-naphthyl radicals. Bimolecular kinetic rate constants were estimated by means of transition state theory. The excellent agreement with the available experimental kinetic rate constants demonstrates that a two step reaction scheme prevails. Comparison with results obtained with density functional theory in conjunction with various exchange-correlation functionals also shows that DFT remains unsuited for quantitative insights into kinetic rate constants. Analysis of the computed structures, bond orders, and free energy profiles demonstrates that the reaction steps involved in the removal of hydrogen atoms by OH radicals satisfy Hammond’s principle. Computations of branching ratios also show that these reactions do not exhibit a particularly pronounced site-selectivity. | - |
dc.description.sponsorship | Bijzonder Onderzoeksfonds (BOF) of Hasselt University | - |
dc.language.iso | en | - |
dc.rights | © 2014 American Chemical Society | - |
dc.subject.other | polycyclic aromatic hydrocarbons; oxidation process; hydrogen abstraction; rate constants; transition state theory | - |
dc.title | Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The H Abstraction Pathway | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 3636 | - |
dc.identifier.issue | 20 | - |
dc.identifier.spage | 3625 | - |
dc.identifier.volume | 118 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Shiroudi, Abolfazl; Deleuze, Michael S.] Hasselt Univ, Ctr Mol & Mat Modelling, B-3590 Diepenbeek, Belgium. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1021/jp500124m | - |
dc.identifier.isi | 000336510500010 | - |
item.fulltext | With Fulltext | - |
item.accessRights | Restricted Access | - |
item.validation | ecoom 2015 | - |
item.contributor | SHIROUDI, Abolfazl | - |
item.contributor | DELEUZE, Michael | - |
item.fullcitation | SHIROUDI, Abolfazl & DELEUZE, Michael (2014) Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The H Abstraction Pathway. In: JOURNAL OF PHYSICAL CHEMISTRY A, 118 (20), p. 3625-3636. | - |
crisitem.journal.issn | 1089-5639 | - |
crisitem.journal.eissn | 1520-5215 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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jp500124m.pdf Restricted Access | 869.09 kB | Adobe PDF | View/Open Request a copy |
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