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DFT Study of Cu+ and Zn2+- Uracil Complexes in the Gas Phase : HOMO-LUMO Approach

Raghab Parajuli

DFT study of the interaction of uracil, a RNA base, with Zn2+ and Cu+ ion is carried out. Most favorable sites of attachment of these ions in uracil are determined with the help of metal ion affinity (MIA) values. The two oxygen atoms of uracil are found to be the most susceptible sites of attachments of metal ions. Mulliken population analysis (MPA) method is used to determine the Mulliken charges of basic sites as well as the metal ions in all complexes. Possible correlation between the MIA and the retained charges of metal ions is thoroughly explored. Energies of frontier orbitals (HOMO and LUMO) also correlate with the MIA values.