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Author(s):   Szpunar, D.E.; Miller, J.L.; Butler, L.J.; Qi, F.
Title:   193-nm photodissociation of acryloyl chloride to probe the unimolecular dissociation of CH2CHCO radicals and CH2CCO
Journal:   J. Chem. Phys.
Volume:   120
Page(s):   4223 - 4230
Year:   2004
Reference type:   Journal article
Squib:   2004SZP/MIL4223-4230

Reaction:   CH2=CHC(·)OCO + C2H3
Rate expression:   no rate data available
Category:  Theory
Data type:   Barrier height only calculated
Experimental procedure:   Other
Excitation technique:   Other
Time resolution:   By end product analysis
Analytical technique:   Mass spectrometry
Comments:   Photofragment translational spectroscopy was used to characterize the photodissociation of acetyl chloride excited at 193 nm. G3//B3LYP calculations of the heats of reaction and barrierheights for the observed reaction channel were also carried out. TOF measurements show that all of the nascent CH2CHCO radicals have at least 23 kcal/mol internal energy and all undergo dissociation. The authors conclude that there is an upper limit of (23 +/- 3) kcal/mol for the zero-point-corrected barrier to the unimolecular dissociation of the CH2CHCO radical to form CH2CH + CO..

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