Krivokapic, Andre published the artcilePrimary oxidation products of 5-methylcytosine: methyl dynamics and environmental influences, Category: pyrimidines, the main research area is radiolytic oxidation methylcytosine ESR ENDOR methyl group tunneling rotation.
The primary oxidation product in X-irradiated single crystals of 5-methylcytosine hemihydrate and 5-methylcytosine hydrochloride has been studied at 10 K, using ESR, electron-nuclear double resonance (ENDOR), and ENDOR-induced EPR (EIE) spectroscopies. The radical is characterized by large couplings to the Me protons and appears to be deprotonated at N1 in both crystal systems. In the hydrochloride crystal the Me group is completely frozen at 10 K, whereas in the hemihydrate crystal it undergoes tunneling rotation. For the hemihydrate crystal, four ENDOR lines associated with transitions within the A and E rotational states were followed in three planes of rotation. Large ENDOR shifts as measured by saturation of the high- and low-field parts of the EPR spectrum indicate that the rotation is rather slow. Sidebands due to mixing of A and E rotational states are expected for slow rotation and were observed in both the EPR and the EIE spectra. The ENDOR shifts and the sideband frequencies indicate a tunneling splitting between 40 and 60 MHz. Estimates of the barrier to rotation in both crystalline systems were calculated using cluster and single-mol. d. functional theory methods, and the results are consistent with those obtained by anal. of the exptl. results.
Journal of Physical Chemistry A published new progress about Electron spin density (of radiolysis products). 58366-64-6 belongs to class pyrimidines, name is 5-Methylcytosinehydrochloride, and the molecular formula is C5H8ClN3O, Category: pyrimidines.
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia