Density functional theory studies on copper phenanthroline complexes

Density functional theory (DFT) calculations are used for examining the role of structural properties of copper phenanthroline complexes for DNA-cleavage activity. The results have shown that the most stable products of Cu[(phen).sub.2.sup.+] and Cu[(3-Clip-phen).sup.+] (phen = 1,10-phenanthroline) with DNA bind in the minor groove, whereas Cu[(2-Clip-phen).sup.+] binds preferentially into the major groove.