Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radicalElectronic supplementary information (ESI) available: Mass spectrometry of the photodissociation and collision induced dissociation to produce the target radical anion. Master equation simulation with and without pre-reaction complex using M06-2X and G3SX barrier heights at 307 K and 2.5 mTorr He. Optimized geometries, vibrational frequencies and moments of inertia of the wells and transition states at M06-2X level of

Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radicalElectronic supplementary information (ESI) available: Mass spectrometry of the photodissociation and collision induced dissociation to produce the target radical anion. Master equation simulation with and without pre-reaction complex using M06-2X and G3SX barrier heights at 307 K and 2.5 mTorr He. Optimized geometries, vibrational frequencies and moments of inertia of the wells and transition states at M06-2X level of

β-Hydroxyperoxyl radicals are formed during atmospheric oxidation of unsaturated volatile organic compounds such as isoprene. They are intermediates in the combustion of alcohols. In these environments the unimolecular isomerization and decomposition of β-hydroxyperoxyl radicals may be of importance...

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Hauptverfasser: So, Sui, Kirk, Benjamin B, Trevitt, Adam J, Wille, Uta, Blanksby, Stephen J, da Silva, Gabriel
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Sprache:eng
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