A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions
2001; Elsevier BV; Volume: 343; Issue: 1-2 Linguagem: Inglês
10.1016/s0009-2614(01)00652-2
ISSN1873-4448
AutoresStacey D. Wetmore, Russell J. Boyd, Leif A. Eriksson,
Tópico(s)Free Radicals and Antioxidants
ResumoThe gas phase and solution electron affinities and ionization potentials of uracil, thymine and a series of 5-halouracils (5XU, X=F, Cl, Br) are investigated with B3LYP. Halogen substitution has a smaller effect on the IP than the EA of U. The EAs are calculated to increase according to T<U<5FU<5ClU 5ClU−>5BrU−. The calculated trends are consistent with suggestions that 5XUs enhance the sensitivity of deoxyribonucleic acid, DNA (ribonucleic acid, RNA) to ionizing radiation and that 5BrU leads to the greatest enhancement.
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