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TDDFT investigation of singlet and triplet excited states of nucleobase thioanalogs

The lowest three singlet and triplet excited states of nucleic-acid bases, the base thioanalogs and some oxo-derivatives in the gas phase were investigated using time-dependent B3LYP approach. The derived theoretical data are in good agreement with the experimental findings (where available). Thioanalogs are found to have lower excited states energies than the bases or their oxo-derivatives.

thioanalogs; time-dependent density functional; excited states

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