Theoretical characterization of the reactions CH(3)XCH(2)O(2) + NO (X = O, S)
| 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.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.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| 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.journalName | Computational and Theoretical Chemistry | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2011 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
Αρχεία
Φάκελος/Πακέτο αδειών
1 - 1 of 1
Φόρτωση...
- Ονομα:
- license.txt
- Μέγεθος:
- 1.74 KB
- Μορφότυπο:
- Item-specific license agreed upon to submission
- Περιγραφή: