Abstract
The energetics of electron transfer in DNA has been estimated via differences of electron affinities (EAs) of nucleobases B in trimers of Watson–Crick pairs 5 ′-XBY-3 ′ calculated with the semi-empirical method AM1. The EA values of the nucleobases were found to decrease in the order cytosine ( C)≈ thymine ( T)≫ adenine ( A)> guanine ( G) . The destabilizing effect of the subsequent base Y is more pronounced than that of the preceding base X. We predict that the strongest electron traps are 5 ′-XCY-3 ′ and 5 ′-XTY-3 ′, where X, Y are pyrimidines C and T. These triads exhibit very similar EA values, and therefore, the corresponding anion radical states should be approximately in resonance, favoring efficient transport of excess electrons in DNA.
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