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On the basis of a M-DNA model structure proposed by Lee and co-workers,19 for the Zn(II)-GC imino complex, we examined a four-fold coordination structure of the Zn cation with the N1 G, N3C, and O6G of the bases and the O atom of one added water molecule. The relaxed structure has a distorted tetrahedral arrangement of the atoms. The addition of two water molecules in the Zn(II)-GC imino complex has also been investigated, yielding the Lee penta model by Fuentes-Cabrera and coworkers;14 the arrangement for the five-fold-coordinated Zn(II) configuration is trigonal bipyramid, that is, even farther from planarity and not considered in our work. Among the possible Zn(II)-GC imino complexes, another model has been proposed by Alexandre and coworkers:; this model is very different from the Lee model because it is neutral due to the addition of a OH- group, and the Zn ion is placed in the maj
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C atoms of the bases and the O atoms of two added water molecules. The relaxed structure in the latter case has a distorted tetrahedral arrangement of the atoms.
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