Title: Computational study of the stability of alpha-hydroperoxyl-alpha-alkylperoxyl substituted alkyl radicals
Authors: Vereecken, Luc ×
Nguyen, Thanh Lam
Hermans, Ive
Peeters, Jozef #
Issue Date: 1-Aug-2004
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:393 issue:4-6 pages:432-436
Abstract: Degradation mechanisms of peroxide-containing compounds, either stable or transients in the degradation of volatile organic compounds, are still poorly understood, despite their importance in atmospheric chemistry. A theoretical DFT and Coupled Cluster theory analysis of the stability of alkyl radicals with hydroperoxyl- (HOO-) or alkylperoxyl (ROO-) substituents on the radical carbon atom revealed that such radicals are unstable, dissociating by O-O scission to a carbonyl compound and a hydroxy or alkoxy radical even for multiple substituted compounds. This dissociation occurs sequentially after completion of the reaction forming the a-peroxyl-substituted radicals, such that the latter is independent of the O-O scission. (C) 2004 Elsevier B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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