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Correlation Between the Stabilities of Cu+-Cytosine, Zn2+- Cytosine Complexes and Energies of Frontier Orbitals: DFT Study in the Gas Phase

Raghab Parajuli

Density functional theory (DFT) study is done to investigate the most stable Cu+ and Zn2+- cytosine complexes. Metal ion affinities (MIA’s) are determined at all possible basic sites of cytosine. Mullikan population analysis (MPA) method is adopted to see the possible charge transfer in these complexes. There exists interesting correlations between energies of frontier orbitals (HOMO and LUMO) of Mn+- cytosine complexes and their corresponding MIA values. Correlation between the net retained charges of metal ions in the complexes and corresponding MIA values is also investigated thoroughly.