Stability and structure of 5-tellurouracil cations

In the context of a conceivable Coulomb explosion within the DNA strand after the decay of DNA-incorporated 125I or 123I, the stability and structure of 5-tellurouracil cations and the dissociated states C4H3N2O2m-n+Ten were investigated by density functional theory calculations for total charges between 0 and +7. Three isomeric structures of 5-tellurouracil with different Te atom positions were identified, depending on the cation charge. 5-Tellurouracil is (meta-)stable up to the charge +5. Thymine, telluromethane and telluroethane cations were examined for comparison.