Divalent transition metal complexes

The 5-(4-aryl azo)-8-hydroxyquinolines (L1-L3) and their metal complexes with Ni 2+ and Zn 2+ have been produced. Various spectroscopic techniques have been employed to analyze the ligand and complexes. The structures of the prepared compounds have been confirmed by Fourier transform infrared (FT-IR), proton nuclear magnetic resonance ( 1 H NMR), molar conductance, magnetic measurements, thermal gravimetric and differential thermal analyses (TG and DTA), and electronic transition. The FT-IR spectra showed that the ligands are coordinated to the metal ions in a bidentate manner with donor sites of the azomethine-N and phenolic-OH. The FT-IR and UV-Visible spectra were compared with the calculated results and showed a good agreement. The mass spectra concluded that the ligands' molecular weights and the calculated estimated m/z values match well. The complexes contain coordinated and hydrated water as confirmed by the TG results. The complexes are tetrahedral, trigonal bipyramid, and octahedral geometrical structures and act as non-

Section: Differential Thermal Analysis and Thermogravimetric Analysis...supporting

confidence: 89%

Ligational behavior of bidentate nitrogen–oxygen donor 8‐quinolinolazodye toward Ni²⁺ and Zn²⁺ ions: Preparation, spectral, thermal, experimental, theoretical, and docking studies

El-Nasser

Abdel‐Latif

2023

“…The aim of this part is to obtain information about the thermal stability of the studied complexes, establish whether the water molecules are inner or outersphere if present. The thermogram follows the decrease in sample weight with increase in temperature as shown in Figure .…”

Section: Resultsmentioning

confidence: 95%

Synthesis, characterization, electronic structure, and non‐linear optical properties (NLO) of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes with 5‐phenylazo‐8‐hydroxyquinoline using DFT approach

Abdel‐Latif

Moustafa

2017

5-phenylazo-8-hydroxyquinoline and its newly metal complexes with Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) metal ions have been prepared and characterized using different analytical techniques. The complexes are distorted octahedral binding via one oxygen and nitrogen atoms of the ligand; two/three coordinated water molecules. 1:1 complexes contain one chloride or OH − ion and some complexes have one or two water of hydration whereas 1:2 complexes contain only two coordinated water molecules in their coordination spheres. All complexes behave as neutral in dimethylformamide (DMF). The electronic structure and non-linear optical parameters NLO of the complexes (ML and ML2) are investigated theoretically at the B3LYP/GEN level of theory. The geometries of the studied complexes are non-planner. The calculated E HOMO and E LUMO energies of the studied complexes were used to calculate the global properties; hardness (η), global softness (S) and electronegativity (χ). The total dipole moment (μ tot ), static total and anisotropy of polarizability (α, Δα) and static first hyperpolarizability (β) values were calculated and compared with urea as a reference compound. The studied complexes show promising optical properties.

“…13.97%) at a temperature range from 163 C to 204 C, which matches up with the complete elimination of two coordinated H 2 O molecules as well as two OH À . 59,60 At temperatures from 204 C to 341 C, a noted weight of 54.84% is lost (Calc. 54.49), which is equivalent to the complete departure of C 12 H 15 N 7 O.…”

Section: Tgamentioning

confidence: 99%

Novel 1,3‐diphenyl‐4‐(N,N‐dimethylimido dicarbonimidic diamide azo)‐5‐pyrazolone and its chelates with manganese, nickel, copper, and zinc divalent metal ions as an antibacterial activity supported by molecular docking studies: Design, synthesis, DFT, and TD‐DFT/PCM calculations

Abbas,

El‐Roudi,

Abdel‐Latif

2023

A novel 1,3‐diphenyl‐4‐(N,N‐dimethylimidodicarbonimidic diamide azo)‐5‐pyrazolone as a ligand, simplified as DNP, and its chelates were prepared. Characterization of the structures was performed based on several analytical and spectroscopic techniques. To support these studies, density functional theory (DFT) calculations were carried out by using the B3LYP level, B3LYP/6‐311G** level for the free ligand, and B3LYP/6‐311G**‐LANL2DZ functional level for the solid chelates. The acquired results indicated that DFT calculations generally give compatible results with the experimental ones. Hyper conjugative interactions, molecular stability, bond strength, and intramolecular charge transfer were examined by applying natural bond orbital (NBO) analysis. Nonlinear optical properties of the obtained compounds were investigated by determining molecular polarizability (α), and hyperpolarizability (β) parameters provided a hint for the synthesized compounds' intriguing optical characteristics. The electronic structure of the ligand and its complexes were predicted using the time‐dependent DFT (TD‐DFT) method with a polarizable continuum model (PCM) exploiting the B3LYP approach combined with a 6‐31G(d,p) basis set. The prepared compounds' antibacterial activity was experimentally verified utilizing the agar well diffusion method versus selected G + and G‐ bacteria. The molecular docking mechanism between the bacterially resistant chelates and their inhibited bacteria protein pocket receptors was carried out to determine the modes that these compounds bind to the protein's active sites.