Abstrakt

Effects of platinum-cytosine complexes on watson crick pair: An ab initio, SCRF and isotropic NMR shielding tensor in gas phase

Robabeh Sayyadi, Hassan Kefayati

The binding of Pt(II)-cytosine complex toWatsonCrickGCpair ofDNAwere studied at the Hartree-Fock level ofTheory.We used LANL2DZ basis set for atoms. Binding of Pt(II) at N7 of guanine actually could stabilize theWatson Crick GC pair. The gauge-invariant atomic orbital (GIAO) method was employed to calculate isotropic atomic shielding. SCRF calculations have proved useful in describing the effects of the solvent on some characteristics of the Platinumcomplexes in solution and have been performed at HF/LANL2DZ level.