An ESR and INDO study of a transient radical in irradiated single crystals of trifluoroacetamide at 77 K

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Abstract
Immediately following irradiation of trifluoroacetamide at 77 K, an intense 12‐line ESR spectrum composed of a triplet of doublets of doublets appears which decays without warming after approximately 6 h. Based on an INDO molecular orbital calculation, the transient radical is attributed to a σ radical containing the –ṄH group with the best agreement being made with the CF3COṄH radical. The ESR parameters are ANy=36.2, ANz=10.08, ANx=7.24 G; AH1y=±20.17, AH1z′=±41.14, AH1x′=±5.35 G; AHorFx=4.51, AHorFz =4.43, AHorFy =4.96 G and gx′′ = 2.0120 gz′′=2.0010, and gy=2.0028. As the transient radical decays, no increase in the ĊF3 concentration is observed; however, the concentration of ⋅CF2CONH2 increases, suggesting fluorine abstraction by the transient species.

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