Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol.

Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs' binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated.

Redox-Active Porous Organic Polymers as Novel Electrode Materials for Green Rechargeable Sodium-Ion Batteries.

The use of redox-active organic materials in rechargeable batteries has the potential to transform the field by enabling lightweight, flexible, green batteries while replacing lithium with sodium would mitigate the limited supplies and high cost of lithium. Herein, we report the first use of highly porous azo-linked polymers (ALPs) as a new redox-active electrode material for rechargeable sodium-ion batteries. ALPs are highly cross-linked polymers and therefore eliminate the solubility issue of organic electrodes in common electrolytes, which is prominent in small organic molecules and leads to fast capacity fading. Moreover, the high surface area coupled with the π-conjugated microporous nature of ALPs facilitates electrolyte adsorption in the pores and assists in fast ionic transport and charge transfer rates. An average specific capacity of 170 mA h g-1 at 0.3 C rate was attained while maintaining 96% Coulombic efficiency over 150 charge/discharge cycles.