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Influence of multiplicity on nd x (x= 6, 7 and 8) transition metal chelating properties of glyoxime derivatives in aqueous solution: DFT, QTAIM, NBO, EDA and CDA assessment
Djendo Mazia Suzane Leonie* University of Douala, Cameroon
The examination of chelating properties to capture divalent nd x (x= 6,7 and 8) transition metal cation by dihalogenodimethylglyoxime ligand using B3LYP functional in aqueous environment. The multiplicity of complexes formed has been integrated in the said examination. Our result displays the fact that chloride nd6 metal complexes are more stable with exception of iron (II) systems. In addition, solvation of complexes studied leads to a very significant increase in metal ion affinity (MIA) values by an average of 0.291 and 0.243 kcal/mol respectively for the chloride complexes of the 3d and 4d transition metals in lower multiplicity. An unexpected perturbation of reactivity has been observed exclusively for bromine nd 6 and nd 8 metal complexes. The negligible values attached to large values reveal the fact that enthalpy is the main driving force for complex formation in solution. The topological examination indicates that the Hydrogen atom...halogen atom bonding strength is most pronounced for higher multiplicity complexes with the general exception of Rh 2+ complexes. The growth of the interaction strength detected by the Morokuma energy decomposition has been recorded in the following order: As a general observation, the hybridizations of the metal cation in metal-nitrogen site of glyoxime ligand and metal-halogen atom bonds are ~dsp 2 mainly in the lower multiplicity. Keywords Chelating properties, dihalogenodimethylglyoxime ligand. metal ion affinity . Aqueous solution. divalent ndx (x= 6,7 and 8) transition metal cation.
P19
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