Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study (original) (raw)

2018, Journal of Molecular Structure

The theoretical study was carried out on the nickel(II) complexes with the bidentatethiosemicarbazone ligands; aromatic and aliphatic presented in square planar geometries. The calculations were performed using the density functional theory (DFT) at the PW91/TZP level. The nature of the nickel-ligand bonding in these low-spin complexes and ofthegeneral formulaNi[L n ] 2 (n = 1-9), was analyzed. The contributions of electrostatic and covalent interactions to the NiL n bonds are estimated by analyzing the energy decomposition. The covalent bond follows the Dewar-Chatt-Ducanson model; the explanation is provided by the orbital pattern highlighting the electronic donation-retrodonation. The AIM analysis, by means of the electronic density values, confirms the presence of weak intramolecular hydrogen interactions. The absence of the biological activity in the two complexes, Ni[L 5 ] 2 and Ni[L 9 ] 2 ,can be correlated to a geometric descriptor quantified by the topological distortion.

Sign up for access to the world's latest research.

checkGet notified about relevant papers

checkSave papers to use in your research

checkJoin the discussion with peers

checkTrack your impact