Abstrakt

Mercuration of analog of the uracil: Attachments sites of to nucleic acid bases and isotropic NMR shielding tensor in gas phase & SCRF method

Robabeh Sayyadi, Hassan Kefayati

The behavior of (1,3-dimeU-C5) Hg with replacement by other model nucleobases (1-methylcytosine, 9-ethylguanine) have been studied. The molecular complexes were optimized using Becke3LYP density functional theory (DFT) approach and LANL2DZ basis set. The C-5 site of the uracil and NH(4ï‚¢), N(3ï‚¢) sites of cytosine and N(1ï‚¢) site of guanine of the trans[PtNH2CH2Cl-G] complexes are preferred mercuration reactions. The gauge invariant atomic orbital (GIAO) method was employed to calculate isotropic atomic shielding using B3LYP/LANL2DZ at the Gas Phase. The effect of solvent on stabilization of complexes shows interesting results.