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• W1995952496 abstract "Abstract ENDOR spectroscopy has been used to identify two different radical species in caffeine hydrochloride dihydrate X-irradiated at room temperature. One radical was identified as that formed by the net abstraction of a hydrogen atom from N(9). This radical is equivalent to that which would be produced by the loss of an electron from a neutral caffeine molecule, the caffeine cation. The other radical, which dominated the EPR spectrum, was identified as that resulting from net addition of a hydrogen atom to C(8) of the protonated caffeine molecule. The identification of this radical was based on the analysis of four different proton hyperfine couplings. Both the nitrogen (14N) hyperfine and quadrupole coupling tensors for a ring nitrogen atom were also obtained from the ENDOR spectra, and are attributed to the N(7) nucleus. The observation of 14N ENDOR lines, provided a second, independent estimate of the unpaired spin density centred on N(7). An indirect second-order effect, giving rise to a non-crossing phenomenon, was observed between the methylene protons, which were also found to be non-equivalent. The structure of this radical agrees with those determined previously by EPR and by INDO molecular orbital calculations for the analogous species in other purine derivatives." @default.
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• W1995952496 date "1984-08-01" @default.
• W1995952496 modified "2023-09-27" @default.
• W1995952496 title "Endor studies of free radicals trapped in X-ray irradiated single crystals of caffeine hydrochloride dihydrate" @default.
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• W1995952496 doi "https://doi.org/10.1016/0022-2860(84)85176-5" @default.
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