Fig. 1. (a) Fully optimized (B3LYP/LanL2DZ:UFF level of theory) structure of a DNA double strand containing the d(CCTCTG*G*TCTCC)-d(GGAGACCAGAGG) sequence, in which the complex 1a is bound to the G*pG* unit and to the N–Cu(ii) azomethine ylide derived from imine 4a (R2 = Ph, Scheme 1), surrounded by 509 water molecules and 22 sodium cations. The QM part of the optimization is within the circle highlighted in yellow. (b) The same optimized structure but showing the solvent accessible surface of the DNA fragment. The water molecules have been removed for clarity. Pt(ii) and Cu(ii) atoms are represented in light blue and green, respectively.
