Influence of Multiplicity on Properties of Ndx (X= 6, 7 and 8) Halide Transition Metal(Ii) Complexes of Glyoxime Ligand in Gas Phase and Aqueous Solution: Computational Assessment

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Abstract The present paper has been focused on the ability of the glyoxime ligand to chelate to the [MX2] inorganic moieties in which M and X refer respectively to ndx transition metal(x = 6,7 and 8) and halogenated ligand(X =Br or Cl). The geometry optimizations at B3LYP/GEN level(LanL2DZ and 6-311+G (d,p) respectively for ndx transition metals (as well as halogen atoms) and for others atoms) have integrated the alteration of the multiplicity in each study media (gas phase and water). The passage from the fourth period transition metals to the sixth period ones enhances the reactivity of the complexes obtained regardless in gas phase. The metal-nitrogen bonds within higher multiplicity ndx (x=7,8) transition metal complexes are most unstable in both media. The [glyoxime ligand] ….[MX2] interaction strength increases in the following order: Fe2+< Co2+< Ni2+(3d series); Pd2+< Rh2+< Ru2+ (4d series) and Pt2+< Ir2+< Os2+ (5d series). For lower multiplicity bromide complexes exclusively, the enhancement of the donor character of the organic glyoxime ligand is promoted by its solvation except for nd6 transition metal complexes.

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