Abstrakt

Factors Governing The Stabilities of Cu+-Guanine and Zn2+-Guanine Complexes : A DFT Study in the Gas Phase

Raghab Parajuli

Density functional theory (DFT) study is carried out to investigate the interaction of Cu+ and Zn2+ ions in all possible basic sites of guanine. The most favorable site for the metalation of guanine was predicted on the basis of metal ion affinity values (MIA) and then attempted to investigate if there exists some correlation between the retained charges of metal ions and MIA or between the HOMO-LUMO energy gap and the MIA. In both types of complexes significant charge transfer is seen. MIA is seen to vary proportionately with the energy gap between the frontier orbitals.