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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 2.

Figure 2

(a) Full optimization of dG(C2′+) in its singlet state resulted in a cross-link between C2′ −C8 by the B3LYP/6-31++G(d) in the gas phase and O3′ −C2′ bond formation in solution (PCM) by the B3LYP/6-31++G(d) and ωB97x/6-31++G(d). (b) The ωB97x/6-31++G(d) constrained optimization of dG(C2′+) produced dG(C1′+) through H1′ hydride transfer from C1′ to C2′ in solution using PCM model. Reaction proceeds barrierless in the gas phase and in solution. The pink circle shows the position of the transferring H1′ atom during the reaction. Energies and distances shown are not to the scale.