Theoretical characterization of the reactions CH(3)XCH(2)O(2) + NO (X = O, S)
Loading...
Date
Authors
Kosmas, A. M.
Liaska, S.
Lesar, A.
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Type
Type of the conference item
Journal type
peer reviewed
Educational material type
Conference Name
Journal name
Computational and Theoretical Chemistry
Book name
Book series
Book edition
Alternative title / Subtitle
Description
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.
Description
Keywords
methoxymethyl peroxy nitrite, methylthiomethyl peroxy nitrite, ab initio, dft, dimethyl ether oxidation, organic nitrate yields, alkyl peroxy-radicals, gas-phase, atmospheric chemistry, pressure dependence, reaction system, nitric-oxide, sulfide dms, oh
Subject classification
Citation
Link
<Go to ISI>://000292227000006
http://ac.els-cdn.com/S2210271X11001642/1-s2.0-S2210271X11001642-main.pdf?_tid=694010dbc7f644b7fd605db3e93065dc&acdnat=1333035166_db6f2c8c644caf338e51e5ad85e4e463
http://ac.els-cdn.com/S2210271X11001642/1-s2.0-S2210271X11001642-main.pdf?_tid=694010dbc7f644b7fd605db3e93065dc&acdnat=1333035166_db6f2c8c644caf338e51e5ad85e4e463
Language
en
Publishing department/division
Advisor name
Examining committee
General Description / Additional Comments
Institution and School/Department of submitter
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας