Related Experiment Video
Updated: Jun 6, 2025
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in
Salima Samai1,2, Amani Direm3,4, Cemal Parlak5
1Department of Matter Sciences, Faculty of Sciences and Technology, Abbes Laghrour University, 40000, Khenchela, Algeria. samai_salima@univ-khenchela.dz.
Context:
In this paper, we present a theoretical study on the complexation of Co(II), Ni(II), and Cu(II) with a pyrazinamide ligand (PZA), which plays an important role in the treatment of tuberculosis and has biological and pharmacological benefits. It is a hybrid organic/inorganic material involving coordination between a metal ion and PZA ligand containing different coordination sites. This allows it to have different binding modes with metal ions and, therefore, provides a versatile ability to coordinate with metals. This study aimed to optimize the structures of the [M(PZA)2Cl2] complexes using density functional theory (DFT) at the B3LYP/6-311G + (d,p) level and the M06-2X functional is a high-nonlocality functional of double the amount of nonlocal exchange 2X. Various properties, including geometrical parameters, natural bonding orbital (NBO) to determine atomic charges, HOMO-LUMO energies, electronic properties, reactivity (ELF, LOL), NCI-RDG, and molecular electrostatic potential (MEP) on the surfaces of key metal-PZA complexes were determined and described. The AIM method has also been used to examine the chemical bonds. Furthermore, an in silico analysis aiming to explore the ADMET profiles of the compounds under investigation revealed promising aqueous solubility, oral bioavailability and gastrointestinal absorption, in addition to favorable druglikeness non-toxic and non-carcinogenic characteristics.
Methods:
The DFT method was carried out using Gaussian 09 software and GaussView 5.0. Avogadro software was used to define the geometry of the complexes. The Multiwfn program was used to produce scatter plots of the reduced density gradient (RDG), non-covalent interactions (NCI), ELF, LOL, and to define the parameters selected for the topological analysis of the BCPs using Bader's AIM.
More Related Videos
11:04Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
Published on: September 7, 2019
06:31Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase
Published on: March 19, 2020
Related Concept Videos
02:42Valence Bond Theory
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:57Coordination Number and Geometry