Abstract
The electron spin resonance spectra of single crystals of dichlorofluoroacetamide and N, N-dideutero-dichlorofluoroacetamide irradiated with x-rays at 77°K and later warmed to 170°K, have been assigned to · CClFCONH2 and · CClFCOND2, respectively. A tensor Hamiltonian fit to the spectra have yielded either complete or partial hyperfine splitting tensors for fluorine-19, chlorine-35, carbon-13, and nitrogen-14 in addition to the chlorine-35 quadrupole coupling and the g tensor. These results along with a CNDO/2 molecular orbital calculation indicates that the · CClFCONH2 radical is a planar π radical. An INDO molecular orbital calculation was carried out for the · CH2CONH2, · CFHCONH2, and · CF2CONH2 radicals in order to interpret the experimentally observed amide nitrogen and proton splitting variations.
Published Version
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