English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/20286
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


Theoretical studies of the isoprene ozonolysis under trropospheric conditions. 2. Unimolecular and water-assisted decomposition of the α-hydroxy hydroperoxides

AuthorsAplincourt, P.; Anglada Rull, Josep M.
KeywordsUnimolecular decomposition
Water-assisted decomposition
Isoprene ozonolysis
α-Hydroxy Hydroperoxides
Issue Date8-Jul-2003
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry A 107(30): 5812-5820 (2003)
AbstractTheoretical studies of the unimolecular and water-assisted decomposition reactions of the α-hydroxy hydroperoxides compounds produced during the isoprene ozonolysis have been investigated in this paper. Geometrical parameters of all the stationary points as well as energies and rate constants have been computed by means of several ab initio and DFT methods (B3LYP, CCSD(T), and G2M-RCC5 levels). Our calculations indicate that only the water-assisted decomposition of the α-hydroxy hydroperoxides could be active in the atmosphere. The main reaction products are predicted to be H2O2 plus methyl vinyl ketone (MVK) or methacroleine (MAC), depending on the particular α-hydroxy hydroperoxide considered. In both cases the reaction is endothermic by about 19 kcal mol-1.
Description9 paeges, 6 figures, 1 scheme, 3 tables.-- Printed version published Jul, 31, 2003.-- Supporting information available at: http://pubs.acs.org/doi/suppl/10.1021/jp034203w
Publisher version (URL)http://dx.doi.org/10.1021/jp034203w
Appears in Collections:(IQAC) Artículos
Files in This Item:
There are no files associated with this item.
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.