Radiation products of thymine, 1-methylthymine and uracil investigated by density functional theory

Article Abstract:

Research was conducted to examine the relative energies, geometries and hyperfine coupling constants of dehydrogenated, hydrogenated and hydroxylated radiation products as well as the anion and the cation of thymine, namely, 1-methylthymine and uracil, using density functional theory. Due to the energetics and the theoretical and experimental hyperfine coupling constants, it is suggested that when thymine and 1-methylthymine are irradiated, a hydrogen is lost from the C5-methyl group.

DNA damage, Radiation chemistry

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Comparison of experimental and calculated hyperfine coupling constants. Which radicals are formed in irradiated guanine?

Article Abstract:

A study was conducted to examine the structures, spin density distributions and hyperfine coupling constants in guanine radiation products using density function theory. Several types of N7-protonated guanine radicals were analyzed. Results indicated that guanine anion supports major geometrical distortions during formation. Findings also showed that density functional theory generated accurate hyperfine coupling constants at minimized computational cost.

Guanine, Anions

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