Response surface methodology, and artificial neural network model for removal of textile dye Reactive Yellow 105 from wastewater using Zeolitic Imidazolate-67 modified by Fe3O4 nanoparticles.

The applicability of Zeolitic Imidazolate-67, Modified by Fe3O4 Nanoparticles, was studied for removing textile dye Reactive yellow 105 from wastewater by adsorption method using response surface methodology (RSM). For the adsorption characterization of the adsorbent used in HE-4G dye adsorption, BET, FTIR, XRD, and SEM analyses were performed. The impacts of variables, including initial HE-4G dye concentration (X1), pH (X2), adsorbent dosage (X3), and sonication time (X4), the highest removal efficiency as 98%, 10 mg/L initial concentration, pH 6, 0.025 g adsorbent dosage, and 6.0 min time respectively. Adsorption equilibrium and kinetic data it, that data were for the Langmuir isotherm, pseudo-second-order kinetics, and maximum adsorption capacity (105.0 mg/g), respectively. Thermodynamic parameters indicated HE-4G dye adsorption is feasible, spontaneous and exothermic. Promising treatment capabilities of the ZIF-67-Fe3O4NPs have been during the comparative adsorption removal of HE-4G dye from DI water against spiked natural water samples and synthetic Na+, K+, Ca2+, and Mg2+ solutions. The observed outcome is the suitability of the artificial neural network model as a tool for mean square error, (MSEANN = 0.53, and R2 = 0.9926) for removing HE-4G dye. Results that ZIF-67-Fe3O4NPs, like being recyclable, and cost-efficient made it a promising absorbent for wastewater.

A computational study on the BN-yne sheet application in the Na-ion batteries.

Although Li-ion batteries are extensively applied, short lifetime, high cost, and safety problems limit their application. Na-ion batteries (NIB) might be an alternative to the Li-ion owing to wide availability, low cost, and nontoxicity of Na. Here, we performed density functional theory calculations to investigate the possible application of a graphyne-like BN layer (BN-yne) in the anode of NIBs. The adsorption energies of Na and Na+ on the BN-yne are predicted to be -15.3 and -54.6 kcal/mol, respectively. It was found that the maximum barrier energy for migration of Na atom and Na+ ion through BN-yne surface is about 20.2 and 16.5 kcal/mol, respectively. The calculated cell voltage for the BN-yne are predicted to be and 1.70 V. Using an electric field of -0.02 a. u. much more strengthens the interaction of Na+ with the BN-yne compared to the Na atom, increasing the cell voltage of NIB to 2.10 eV. We showed that a high Na storage capacity (Na4B2N2), high cell voltage and diffusion ability of BN-yne make it a promising candidate for the NIB anode material.

Trichlorido(5,5'-dimethyl-2,2'-bipyridine-κ(2) N,N')(dimethyl-formamide-κO)indium(III) hemihydrate.

The asymmetric unit of the title compound, [InCl3(C12H12N2)(C3H7NO)]·0.5H2O, contains two independent In(III) complex mol-ecules with similar structures and one lattice water mol-ecule. In each complex mol-ecule, the In(III) atom is six-coordinated in a distorted octa-hedral geometry, formed by two N atoms from the chelating 5,5'-dimethyl-2,2'-bipyridine ligand, one O atom from a dimethyl-formamide and three facial Cl atoms. In the crystal, the lattice water mol-ecule is linked to the complex mol-ecules via O-H⋯Cl hydrogen bonds. Further weak C-H⋯Cl and C-H⋯O hydrogen bonds result in the formation of a three-dimensional structure.

Dibromido(6-methyl-2,2'-bipyridine-κ(2) N,N')cobalt(II).

In the mol-ecule of the title compound, [CoBr2(C11H10N2)], the Co(II) atom is four-coordinated in a distorted tetra-hedral geometry by two N atoms from a chelating 6-methyl-2,2'-bipyridine ligand and two terminal Br atoms. In the crystal, π-π stacking inter-actions between the pyridine rings along the a-axis direction [centroid-centroid distance = 3.761 (7) Å] and C-H⋯Br hydrogen bonds in the bc plane together generate the three-dimensional packing.

Di-µ-bromido-bis-[bromido(4,7-diphenyl-1,10-phenanthroline-κ(2) N,N')cadmium].

The title compound, [Cd2Br4(C24H16N2)2], consists of a centrosymmetric dimeric unit in which two Br atoms bridge two Cd(II) atoms, forming a four-membered ring. A terminal Br atom and a bidentate chelating 4,7-diphenyl-1,10-phenanthroline ligand complete a square-pyramidal geometry for the Cd(II) atom. In the crystal, C-H⋯Br hydrogen bonds and π-π contacts between the pyridine and phenyl rings [centroid-centroid distances = 3.704 (4) and 3.715 (4) Å] lead to a three-dimensional supra-molecular structure.

catena-Poly[[(4,4'-dimethyl-2,2'-bipyridine-κ(2) N,N')cadmium]-di-µ-bromido].

In the crystal of the title polymeric compound, [CdBr2(C12H12N2)] n , the Cd(II) cation is located on a twofold rotation axis and is six-coordinated in a distorted octa-hedral geometry formed by two N atoms from the 4,4'-dimethyl-2,2'-bipyridine ligand and by four bridging Br(-) anions. The bridging function of the Br(-) anions leads to a polymeric chain running along the c axis. Weak C-H⋯π inter-actions observed between adjacent chains are effective in the stabilization of the three-dimensional packing.

(4,4'-Dimethyl-2,2'-bipyridine-κ(2) N,N')(dimethyl-formamide-κO)diiodido-cadmium.

In the title compound, [CdI2(C12H12N2)(C3H7NO)], the Cd(II) cation is five-coordinated in a distorted trigonal-bipyramidal configuration by two N atoms from a 4,4'-dimethyl-2,2'-bipyridine ligand, one O atom from a dimethyl-formamide ligand and two I(-) anions. π-π stacking between pyridine rings of adjacent mol-ecules [centroid-centroid distance = 3.666 (3) and 3.709 (4) Å] stabilizes the three-dimensional structure.

Dibromido(6,6'-dimethyl-2,2'-bipyridine-κ(2)N,N')cobalt(II).

In the title compound, [CoBr(2)(C(12)H(12)N(2))], the Co(II) atom is four-coordinated in a distorted tetra-hedral geometry by two N atoms from a 6,6'-dimethyl-2,2'-bipyridine ligand and by two terminal Br atoms. Inter-molecular C-H⋯Br hydrogen bonds and π-π stacking between the pyridine rings in the bc plane [centroid-centroid distance = 3.725 (3) Å] are present in the crystal structure.

Dibromido(2,9-dimethyl-1,10-phenanthroline-κ(2)N,N')cobalt(II) acetonitrile monosolvate.

In the title compound, [CoBr(2)(C(14)H(12)N(2))]·CH(3)CN, the Co(II) atom is four-coordinated in a distorted tetra-hedral geometry by two N atoms from a chelating 2,9-dimethyl-1,10-phenanthroline ligand and two terminal Br atoms. In the crystal, π-π contacts between the pyridine and benzene rings [centroid-centroid distances = 3.828 (5), 3.782 (5), 3.880 (5) and 3.646 (5) Å] stabilize the structure.