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

Journal Article · Fri Oct 01 00:00:00 EDT 1976 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.433421· OSTI ID:7267331

Chen, T C.S.; Kispert, L D

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 sigma radical containing the --NH group with the best agreement being made with the CF/sub 3/CONH radical. The ESR parameters are A/sup N//sub y/=36.2, A/sup N//sub z/=10.08, A/sup N//sub x/=7.24 G; A/sup H1//sub y/= +- 20.17, A/sup H1//sub z//sub prime/= +- 41.14, A/sup H1//sub x//sub prime/= +- 5.35 G; A/sup HorF//sub x/=4.51, A/sup HorF//sub z/ =4.43, A/sup HorF//sub y/ =4.96 G and g/sub x//sub prime//sub prime/ = 2.0120 g/sub z//sub prime//sub prime/=2.0010, and g/sub y/=2.0028. As the transient radical decays, no increase in the CF/sub 3/ concentration is observed; however, the concentration of xCF/sub 2/CONH/sub 2/ increases, suggesting fluorine abstraction by the transient species. (AIP)

• Research Organization: Chemistry Department, The University of Alabama, Tuscaloosa, Alabama 35486
• OSTI ID: 7267331
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 65:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

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38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400600* -- Radiation Chemistry
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CHEMICAL RADIATION EFFECTS
CHEMICAL REACTIONS
CHEMISTRY
CRYSTALS
DECOMPOSITION
ELECTRON SPIN RESONANCE
MAGNETIC RESONANCE
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