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

Abstract

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-

De novo unified robust antidiabetic pharmacophores based on biopotent hybrid material: DFT‐assisted design, optimized molecular structure, and understanding mechanism of antidiabetic bioassay

“…The global reactivity parameters have been listed in Table 10. The global reactivity parameters are the functions of the energy of FMO (E HOMO and E LUMO ) of the ligand/the complex 37–39 . The ground state energy of the synthesized complex Me 2 SnL (4) /Me 2 Sn(SCM) (Complex 4) is lower than its corresponding ligand L (4) H 2 /SCM.…”

“…The global reactivity parameters are the functions of the energy of FMO (E HOMO and E LUMO ) of the ligand/the complex. [37][38][39] The ground state energy of the synthesized complex Me 2 SnL (4) /Me 2 Sn(SCM) (Complex 4) is lower than its corresponding ligand L (4) H 2 /SCM. This indicates that the synthesized complex is stable than the ligand.…”

B–Hb⋯π interaction in heteroaromatics and anionic arenes: a DFT study

“…Quantum chemical methods have been suitably used to study NCIs. 12–33 Together with high-level coupled cluster (CC) and second order Møller–Plesset (MP2) theory, the use of DFT methods is very common. 12–33 With the advent of long-range and dispersion-corrected DFT functionals (M05-2X, M06-2X, ωB97X-D, B3LYP-D3, etc.…”

“…12–33 Together with high-level coupled cluster (CC) and second order Møller–Plesset (MP2) theory, the use of DFT methods is very common. 12–33 With the advent of long-range and dispersion-corrected DFT functionals (M05-2X, M06-2X, ωB97X-D, B3LYP-D3, etc. ), the gap between the obtained results and accuracy has been considerably minimized.…”

“…12,14,[16][17][18][19][21][22][23][24][25][26][27] DFT calculation is computationally less expensive and provides results comparable with that obtained from high-level theoretical and experimental methods. 12,17,21,28,29 Accordingly, the DFT method was extensively used in the present study. Furthermore, diborane (DB) was chosen as the representative borane compound and pyrrole (Pyr), furan (Fur), oxazole (Oxa), isoxazole (iOxa), thiophene (Thio), thiazole (Thia) and isothiazole (iThia) were chosen as the representative aromatic heterocycles.…”