A theoretical study of Ru(II) polypyridyl DNA intercalators. Structure and electronic absorption spectroscopy of [Ru(phen) 2 (dppz)] 2+ and [Ru(tap) 2 (dppz)] 2+ complexes intercalculated in guanine-cytosine base pair
The structural and spectroscopic properties of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ (phen=1,10-phenanthroline; tap=1,4,5,8-tetraazaphenanthrene; dppz=dipyridophenazine ) have been investigated by means of density functional theory (DFT), time-dependent DFT (TD-DFT) within the polarized continuum model (IEF-PCM) and quantum mechanics/molecular mechanics (QM/MM) calculations. The model of the Δ and Λ enantiomers of Ru(II) intercalated in DNA in the minor and major grooves is limited to the...[Show more]
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|Source:||Journal of Inorganic Biochemistry|
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