The study of energetic and electronic properties of metal-adenine complex in solvent phase: A density functional theory approach
作者： Sumana Gop , Ranjan Sutradhar , Sumana Chakraborty , T. P. Sinha
DOI: 10.1063/1.5130251
关键词: Ionization energy 、 Nucleobase 、 Physical chemistry 、 Density functional theory 、 Electron affinity 、 Binding energy 、 Chemistry 、 Bond length 、 Gibbs free energy 、 Solvent effects
摘要: In this literature, we have investigated the heavy metal (Pd, Pt, Ru, and Os) interaction with natural DNA nucleobase adenine in vacuum solvent phase employing density functional theory (DFT) at B3LYP/LanL2DZ B3PW91/LanL2DZ level. The detailed energetic electronic properties of metal-adenine complexes effects on these been determined. We find that metal-ligand bond distance is minimum for N7Pt complex. binding energy has found to be maximum. discover Pt most spontaneous process by investigating change Gibbs free energies (ΔG) all N7M complexes. Frontier orbital analysis shows reduces HOMO-LUMO gap comparison isolated adenine. To ensure stability criterion, ionization potential electron affinity calculated. Furthermore, global index sensitivity context DFT figured out.
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