Proton affinity and heat of formation of vinyloxy [CH2CHO](.) and acetonyl[CH2COCH3](.) radicals

Authors
Bouchoux, G Chamot-Rooke, J Leblanc, D Mourgues, P Sablier, M
Citation
G. Bouchoux et al., Proton affinity and heat of formation of vinyloxy [CH2CHO](.) and acetonyl[CH2COCH3](.) radicals, CHEMPHYSCHE, 2(4), 2001, pp. 235
Citations number
45
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMPHYSCHEM
ISSN journal
14394235 → ACNP
Volume
2
Issue
4
Year of publication
2001
Database
ISI
SICI code
1439-4235(20010417)2:4<235:PAAHOF>2.0.ZU;2-8
Abstract
Frequently found in hydrocarbon oxidation and in the photochemistry of carb onyl compounds, the beta -carbonyl radicals are of interest. The experiment al proton affinities of the two title radicals have been determined from pr oton 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 G 2 level, confirmed these results.