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Effect of substituents on electron energy redistribution in uracil derivatives and their ionization in polar solvents |
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| Authors: | Y U P Blagoy G G Sheina A V Luzanov L K Silina V F Pedash Y U V Rubin E A Leibina |
| Abstract: | It is assumed that the chemical reactivity may be described in terms of the appropriate energy density calculated for each atom. Indices of energy density for deprotonization of uracil, 5-nitro- and 5-aminouracil are presented. The results of a quantum chemical calculation of the deprotonization energy are in qualitative agreement with experimental pK and ΔH values. |
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