Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes

A DFT study

Wahiba Boussebbat, Ali Ounissi, Yang Farina Abdul Aziz, Nadia Ouddai

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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 [Ln]2 (n = 1–9), was analyzed. The contributions of electrostatic and covalent interactions to the Ni-Ln 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 [L5]2 and Ni [L9]2, can be correlated to a geometric descriptor quantified by the topological distortion.

Original languageEnglish
Pages (from-to)19-26
Number of pages8
JournalJournal of Molecular Structure
Volume1154
DOIs
Publication statusPublished - 15 Feb 2018

Fingerprint

Thiosemicarbazones
Nickel
Density functional theory
Ligands
Dewars
Covalent bonds
Bioactivity
Hydrogen
Electrostatics
Decomposition
Geometry

Keywords

  • AIM analysis
  • Dewar-Chatt-Ducanson model
  • DFT calculation
  • Thiosemicarbazone ligands

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes : A DFT study. / Boussebbat, Wahiba; Ounissi, Ali; Abdul Aziz, Yang Farina; Ouddai, Nadia.

In: Journal of Molecular Structure, Vol. 1154, 15.02.2018, p. 19-26.

Research output: Contribution to journalArticle

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N2 - 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 [Ln]2 (n = 1–9), was analyzed. The contributions of electrostatic and covalent interactions to the Ni-Ln 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 [L5]2 and Ni [L9]2, can be correlated to a geometric descriptor quantified by the topological distortion.

AB - 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 [Ln]2 (n = 1–9), was analyzed. The contributions of electrostatic and covalent interactions to the Ni-Ln 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 [L5]2 and Ni [L9]2, can be correlated to a geometric descriptor quantified by the topological distortion.

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