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Proton Affinity and Heat of Formation of Vinyloxy [CH 2 CHO] . and Acetonyl [CH 2 COCH 3 ] . Radicals
Author(s) -
Bouchoux Guy,
ChamotRooke Julia,
Leblanc Danielle,
Mourgues Philippe,
Sablier Michel
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20010417)2:4<235::aid-cphc235>3.0.co;2-s
Subject(s) - chemistry , radical , proton affinity , standard enthalpy of formation , proton , mass spectrometry , molecular orbital , affinities , ab initio quantum chemistry methods , ab initio , photochemistry , computational chemistry , hydrocarbon , molecule , ion , organic chemistry , stereochemistry , physics , protonation , chromatography , quantum mechanics
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.