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Structural properties and reaction center selectivity of 2,2 ′ (1E, 1 ′ E) - (ethane-1,2-diacyl bis (aza-1-yl-1-subunit)) bis (phenylmethane-1-yl-1-subunit) dibenzoic acid transition metal complexes: DFT, conceptual DFT, QTAIM and MEP studies

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Document pages: 11 pages

Abstract: A density functional theory (DFT) is proposed to study the reactivity and structural properties of transition metal complexes of Schiff base ligands 2,2 ′ (1E, 1 ′ E) - (ethane-1,2-diacyl bis (aza-1-yl-1-subunit)) bis (phenylmethane-1-yl-1-subunit) dibenzoic acid (eda2bb) with Cu (II), Mn (II), Ni (II) and CO (II). Quantum theory of atoms in molecules (QTAIM), conceptual DFT, natural population analysis (NPA) and molecular electrostatic potential (MEP) methods have been used. The results show that there is a distorted octahedral geometry around the central metal ion in each gas-phase complex. In dimethyl sulfoxide solvent, a general axial elongation of metal oxygen bonds involving auxiliary water ligands is observed, which indicates that water molecules are loosely bound to central metal ionsmay be acting as solvent molecules. Weak, medium, and strong intramolecular hydrogen bonds along with hydrogen-hydrogen and van der Waals interactions have been elucidated in the complexes investigated via geometric and QTAIM analyses. From the chemical hardness values, the complex [Co(EDA2BB)(OH2)2] is the hardest, while [Cu(EDA2BB)(OH2)2] is the softest. Based on the global electrophilicity index, the complexes [Ni(EDA2BB)(OH2)2] and [Cu(EDA2BB)(OH2)2] are the strongest and weakest electrophiles, respectively, among the complexes studied. In conclusion, the reactivity of the complexes is improved vis-à-vis the ligand, and stable geometries of the complexes are identified, alongside their prominent electrophilic and nucleophilic sites.

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