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Leonardo M. da Costa, Stanislav R. Stoyanov, Raimundo N. Damasceno and José Walkimar de M. Carneiro Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: Coordination affinity and associated parameters International Journal of Quantum Chemistry 113

Version of Record online: 5 AUG 2013 | DOI: 10.1002/qua.24524

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The interactions between metal cations and biomolecules are extensively studied in bioinorganic and coordination chemistry. Transition metal ions are present in many enzymes, metalloproteins, peptide hormones, and nucleic acids and are fundamental for their biological functions. In this work, the affinity of the pentaaqua nickel(II) complex toward a set of para-substituted ligands is evaluated. The electronic nature of the ligand modulates the magnitude of the electrostatic, covalent, and repulsion components of the interaction.

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