Abstrakt

DFT Study of Fe2+ and Co2+ Adenine Complexes in the Gas Phase

Raghab Parajuli

Co2+-Adenine and Fe2+ -adenine complexes were studied at all possible basic sites of adenine using DFT method. Interesting correlation exists between the MIA’s and retained charges of metal ions. Extended study establishes another correlation between MIA and the HOMO-LUMO energy gap in adenine-(Fe2+/Co2+) complexes. The study shows that Co2+-adenine complexes are more stable than corresponding Fe2+-adenine complexes.