Computational study of the stability of α-hydroperoxyl-or α-alkylperoxyl substituted alkyl radicals
L Vereecken, TL Nguyen, I Hermans, J Peeters - Chemical physics letters, 2004 - Elsevier
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 …
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 …
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