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. Author manuscript; available in PMC: 2013 Aug 9.
Published in final edited form as: J Phys Chem B. 2012 Jul 27;116(31):9409–9416. doi: 10.1021/jp3059068

Figure 3.

Figure 3

Schematic diagram of the vertical ionization of C2′• of 2′-deoxyguanosine in doublet (D) state. The vertical triplet state (T) is lower in energy than the singlet (S) state of dG(C2′+) as calculated by both the ωB97x/6-31++G(d) and B3LYP/6-31++G(d) methods. In the triplet state spins (shown by upward arrows) are localized on guanine (G) and deoxyribose (R) making a diradical.