Theoretical Studies of the Isoprene Ozonolysis under Tropospheric Conditions. 2. Unimolecular and Water-Assisted Decomposition of the α-Hydroxy Hydroperoxides

9 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

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PID https://www.doi.org/10.1021/jp034203w
PID https://www.doi.org/10.1021/jp034203w.s001
PID handle:10261/20286
URL https://figshare.com/articles/journal_contribution/Theoretical_Studies_of_the_Isoprene_Ozonolysis_under_Tropospheric_Conditions_2_Unimolecular_and_Water-Assisted_Decomposition_of_the_-Hydroxy_Hydroperoxides/3725070
URL https://pubs.acs.org/doi/full/10.1021/jp034203w
URL https://academic.microsoft.com/#/detail/2069403148
URL http://hdl.handle.net/10261/20286
URL https://pubs.acs.org/doi/pdf/10.1021/jp034203w
URL https://digital.csic.es/handle/10261/20286
URL http://dx.doi.org/10.1021/jp034203w
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Access Right Open Access
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Author Josep Anglada, 0000-0003-4526-3624
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Collected From Digital.CSIC; ORCID; Datacite; figshare; Crossref; Microsoft Academic Graph
Hosted By Digital.CSIC; figshare; The Journal of Physical Chemistry A
Journal The Journal of Physical Chemistry A, 107, null
Publication Date 2003-07-01
Publisher American Chemical Society (ACS)
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Country Spain
Description Theoretical 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.
Description The financial support for this work was provided by the Dirección General de Investigación Científica y Técnica (DGICYT, Grant BQU2002-0485-C02-01) and by the Generalitat de Catalunya (Grant 2001SGR00048).
Description Peer reviewed
Format application/pdf; 22195 bytes
Language Undetermined
Resource Type Other literature type; Article
keyword α-Hydroxy Hydroperoxides
system:type publication
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Source https://science-innovation-policy.openaire.eu/search/publication?articleId=dedup_wf_001::283e7d49371d5b0e792b6ea6c7134101
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Last Updated 25 December 2020, 17:52 (CET)
Created 25 December 2020, 17:52 (CET)