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https://olympias.lib.uoi.gr/jspui/handle/123456789/9724Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kosmas, A. M. | en |
| dc.contributor.author | Liaska, S. | en |
| dc.contributor.author | Lesar, A. | en |
| dc.date.accessioned | 2015-11-24T16:51:24Z | - |
| dc.date.available | 2015-11-24T16:51:24Z | - |
| dc.identifier.issn | 2210-271X | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9724 | - |
| dc.rights | Default Licence | - |
| dc.subject | methoxymethyl peroxy nitrite | en |
| dc.subject | methylthiomethyl peroxy nitrite | en |
| dc.subject | ab initio | en |
| dc.subject | dft | en |
| dc.subject | dimethyl ether oxidation | en |
| dc.subject | organic nitrate yields | en |
| dc.subject | alkyl peroxy-radicals | en |
| dc.subject | gas-phase | en |
| dc.subject | atmospheric chemistry | en |
| dc.subject | pressure dependence | en |
| dc.subject | reaction system | en |
| dc.subject | nitric-oxide | en |
| dc.subject | sulfide dms | en |
| dc.subject | oh | en |
| dc.title | Theoretical characterization of the reactions CH(3)XCH(2)O(2) + NO (X = O, S) | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | DOI 10.1016/j.comptc.2011.03.032 | - |
| heal.identifier.secondary | <Go to ISI>://000292227000006 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S2210271X11001642/1-s2.0-S2210271X11001642-main.pdf?_tid=694010dbc7f644b7fd605db3e93065dc&acdnat=1333035166_db6f2c8c644caf338e51e5ad85e4e463 | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2011 | - |
| heal.abstract | The reactions of NO with the peroxy radicals CH(3)SCH(2)O(2) and CH(3)OCH(2)O(2) are investigated using ab initio and DFT electronic structure methods. The peroxy nitrite association adducts, CH(3)XCH(2)OONO, and the isomeric nitrate compounds, CH(3)XCH(2)ONO(2), X = O, S. are theoretically characterized and the heat of formation parameters are evaluated. The formation of the products, the oxy radical and nitrogen dioxide, CH(3)XCH(2)O + NO(2), take place in both cases, through the dissociation of the reaction intermediate, cis-CH(3)XCH(2)OONO, via low activation barriers located late in the exit valley. The negligible activation energies are in good agreement with the large rate coefficients observed experimentally. (C) 2011 Elsevier B.V. All rights reserved. | en |
| heal.publisher | Elsevier | en |
| heal.journalName | Computational and Theoretical Chemistry | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Mylona-Kosmas-2011-Theoretical characterization of.pdf | 792.13 kB | Adobe PDF | View/Open Request a copy |
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