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Studies on the electronic structures and trend in DNA-binding affinities of a series of Co(Ш) complexes have been carried out, using the density functional theory (DFT) at the B3LYP/LanL2DZ level. The optimized geometric structures of these Co(Ш) complexes in aqueous solution are more close to experimental data than those in vacuo. The electronic structures of these Co(Ш) complexes were analyzed on...
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