ChemPhysChem · 2001 · 40 citations · 33 references
Natural SciencesChemistryOrganic ChemistryPhysical ChemistrySpectroscopyCarbonyl ChemistryMolecular Orbital TheoryMolecular SpectroscopyPhotochemistryRadical ReactionsAb Initio CalculationsAb Initio Molecular CalculationsHydrocarbon OxidationPolycyclic Aromatic Hydrocarbon OxidationProton AffinityProton Transfer Reactions
Frequently found in hydrocarbon oxidation and in the photochemistry of carbonyl compounds, the β-carbonyl radicals are of interest. The experimental proton affinities of the two title radicals have been determined from proton transfer reactions (as shown) monitored in an FT-ICR mass spectrometer. This led to an estimation of their heats of formation (1: 13±3; 2: -34±3 kJ mol(-1)). Ab initio molecular orbital calculations, up to the G2 level, confirmed these results.
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