The study of energetic and electronic properties of metal-adenine complex in solvent phase: A density functional theory approach

摘要

In this literature, we have investigated the heavy metal (Pd, Pt, Ru, and Os) interaction with natural DNA nucleobase adenine in vacuum and solvent phase employing density functional theory (DFT) at the B3LYP/LanL2DZ and B3PW91/LanL2DZ level. The detailed energetic and electronic properties of metal-adenine complexes and solvent effects on these properties have been determined. We find that the metal-ligand bond distance is minimum for the N7Pt complex. The binding energy of N7Pt has been found to be maximum. We discover that Pt interaction with adenine is the most spontaneous process by investigating the change of Gibbs free energies (ΔG) of all the N7M complexes. Frontier orbital analysis shows that binding of metal with adenine reduces the HOMO-LUMO energy gap of N7M complexes in comparison with isolated adenine. To ensure the stability criterion, ionization potential and electron affinity of the N7M complexes have been calculated. Furthermore, the global index and sensitivity index in the context of DFT has been figured out.