Uracil, electronic charge distribution

However, none of the postulated intermediates or products were unequivocally identified, but were characterized on the basis of electrochemical parameters, such as the number of electrons participating in the reduction process, and its concentration-dependence. From a comparison of the results with data derived from pulse radiolysis studies on uracil in aqueous medium and from calculated parameters for the electron charge distribution in uracil, the authors proposed that the electro-... 

Distribution of ir-Electron, o-Electron and Total Electron Density The 7r-charge and u-charge densities as well as total electron densities in uracils and thymines have been calculated abundantly. The charge distributions or gross atomic populations for uracils and thymines calculated by different methods can be found in the following papers ... 

There are instances where theoretical and experimental charge distributions are found to correspond well with protonation behavior, as demonstrated by electron spectroscopy for chemical analysis (ESCA) spectral and complete neglect of differential overlap (CNDO/2) theoretical results. Respective excess electron densities determined by these two methods are uracil N-3 (—0.24, —0.23), uracil N-l ( — 0.21, —0.18), 5-fluorouracil N-3 (—0.19, —0.24), 5-fluorouracil N-l (-0.18, -0.18) (78CJC1555). 

---