Electron attachment to the middle cytosine involved in the CCC duplex of B-DNA configuration.
Thermodynamic cycle used to calculate the EA of a model trimer . An excess electron is attached to the middle cytosine. -sum of pairwise interaction in the neutral trimer; -sum of pairwise interaction in the anionic trimer.
Two-body stabilization energies : corrected for BSSE and corrected for BSSE and extrapolated to the basis set limit of dimers comprising the middle cytosine in the neutral and anionic CCC and GCG duplexes; the difference between the respective two-body energies of the anionic and neutral trimer is indicated by ; , , and stand for calculated in terms of , , and , respectively. All values are given in eV. The “WC,” “IS,” and “S” symbols used in the names of dimers stand for the Watson–Crick H-bonded GC dimer, interstrand, and intrastrand -stacked dimers, respectively (for dimer structures, see Fig. 1).
EA of the middle C for 16 possible double-stranded trimers. All values are given in eV.
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