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Proton affinity and heat of formation of vinyloxy [CH2CHO]* and Acetonyl [CH2COCH3]* radicals.

Guy Bouchoux 1 Julia Chamot-Rooke 1 D. Leblanc 2 Philippe Mourgues 1 Michel Sablier 1
1 DCMR - Laboratoire des mécanismes réactionnels
2 Laboratoire de Chimie Structurale Organique et Biologique
Abstract : 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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Submitted on : Friday, December 13, 2013 - 8:26:42 PM
Last modification on : Thursday, March 5, 2020 - 6:21:19 PM

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Guy Bouchoux, Julia Chamot-Rooke, D. Leblanc, Philippe Mourgues, Michel Sablier. Proton affinity and heat of formation of vinyloxy [CH2CHO]* and Acetonyl [CH2COCH3]* radicals.. ChemPhysChem, Wiley-VCH Verlag, 2001, 2 (4), pp.235-241. ⟨10.1002/1439-7641(20010417)2:4<235::AID-CPHC235>3.0.CO;2-S⟩. ⟨hal-00918626⟩

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