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1 2009

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Change of Prototropic Equilibria for Uracil when Going from Neutral Molecule to Charged Radicals. Quantum-Chemical Studies in the Gas Phase

Raczyńska E. D., Zientara K., Kolczyńska K., Stępniewski T. M.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

821-834

To understand various substitution, oxidation or degradation reactions for uracil, quantum-chem i calcalculations were performed for two classes of charged radicals (cations and anions) of uracil (U+ź and U-ź) and model compounds: phenol (P+ź and P-ź) and hydroxyazines (HP1-4+ź and HP1+-4-ź). In calculations, all possible eighteen prototropic tautomers-rotamers of U and all possible five prototropic tautomers-rotamers of P and HP1-4 were considered. Stabilities, internal effects and aromatic character, estimated for charged radicals, were compared with those observed previously for neutral molecules. The great est changes of the tautomeric preferences take place for radical anions. One-electron reduction stabilizes the keto and amide functions in studied compounds, whereas one-electron oxidation favors the enol function for ph nol and the amide function for uracil and hydroxyazines.