Abstract

GUTIERREZ, Gustavo; GORDILLO, Mónica A  and  CHAUR, Manuel N. A DFT study on Dichloro {(E)-4-dimethylamino-N'-[(pyridin-2-yl) methylidene_KN] benzohydrazide-_k0}M²⁺ (M = Zn, Cu, Ni, Fe, Mn, Ca and Co) complexes: Effect of the metal over association energy and complex geometry. Rev.Colomb.Quim. [online]. 2016, vol.45, n.3, pp.28-32. ISSN 0120-2804.  https://doi.org/10.15446/rev.colomb.quim.v45n3.57351.

The molecular geometry of (E)-4-dimethylamino-N'-[(pyridin-2yl)methylidene-_kN]benzohydrazide (C₁₅H₁₆N₄O) complexed with M²+ (M=Zn, Cu, Ni, Fe, Mn, Ca and Co) ions was calculated, using density functional theory (B3LYP) with 6-31G(d, p) basis set. Vibrational frequencies were computed in order to verify the absence of imaginary vibrational frequencies, fact that confirms the global minimum in geometry optimization. Molecular geometry parameters (bond lengths and angles) for Cu²+ and Zn²+ complexes were compared with crystallographic data previously reported, showing good correlation. Binding energies for all complexes were computed at the B3LYP/6-31G++(d, p) level of theory. These calculations indicate that Cu-L is the lowest favorable complex, Cu²+ corresponds to the smallest cation on the present study. On the other hand, Ca-L, one of the less favorable complex, corresponds to the largest cation analyzed in the present study. Molecular orbital analysis was carried out showing variations in ΔE _HOMO-LUMO values as a function of the metallic ion employed.

Keywords : Hydrazones; Single-Point; DFT; complexes.

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