Structural and Antioxidant Properties of Compounds Obtained from Fe2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies
作者： Aymard Didier Tamafo Fouegue , Julius Numbonui Ghogomu , Désiré Bikélé Mama , Nyiang Kennet Nkungli , Elie Younang
DOI: 10.1155/2016/8636409
关键词: Substituent 、 Bond-dissociation energy 、 Proton affinity 、 Computational chemistry 、 Covalent bond 、 Chemistry 、 Chelation 、 Electron transfer 、 Ligand 、 Molecule 、 Inorganic chemistry
摘要: The chelating ability of juglone and two its derivatives towards Fe2+ion the antioxidant activity (AOA) resulting chelates complexes (in presence H2O CH3OH as ligands) in gas phase is reported via bond dissociation enthalpy, ionization potential, proton affinity, electron transfer enthalpy. DFT/B3LYP level theory associated with 6-31+G(d,p) 6-31G(d) Pople-style basis sets on atoms ligands central Fe(II), respectively, was used. Negative chelation free energies obtained revealed that possessing O-H substituent (L2) have greatest to chelate Fe2+ ion. Apart from 1B, thermodynamic descriptors AOA showed direct hydrogen atom preferred mechanism studied molecules. NBO analysis Fe-ligand bonds are all formed through metal ligand charge transfer. QTAIM studies among bonds, O1-Fe 1A purely covalent. aforementioned results show can be used fight against Fe(II) toxicity, thus preserving human health, deterioration industrial products. In addition, most shown a better than their corresponding ligands.
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