This work concerns computational study of intermolecular interactions between each of uracil and adenine with the superoxide anion and the hydroxyl radicals.  Calculations were performed using the density functional (DFT/B3LYP) level of theory with the aug-cc-pVnZ basis set, n = 2 and 3.  It was found that the superoxide/hydroxyl radical interacts/reacts with a specific hydrogen atom in uracil.   Furthermore, vibrationally induced proton transfer was detected within the uracil-superoxide complex.  Similar studies for adenine identified different minimum energy structures for the adenine-superoxide anion complex whereas vibrationally induced-proton transfer was predicted for only one hydrogen atom of the amino group in adenine.    This suggests that intermolecular interactions between the superoxide anion and adenine are not as selective as it was found for uracil.   On the other hand, vibrationally induced proton transfer seems to be selective in adenine.  Results of calculations for molecular structures, intermolecular and intramolecular interactions will be presented.

Intermolecular interactions between each of uracil and adenine with reactive oxygen species

245th National Meeting (2013)

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