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Diverse libraries of biaryls/heterobiaryls were synthesized by aryl/hetero‐aryl tosylates as coupling partners in the ligand‐free, Ni‐catalyzed Suzuki coupling reaction, and Pd‐catalyzed Hiyama cross‐coupling reaction in ionic liquids (ILs) as green solvent. In this method easily available and economically viable tosylates were coupled with readily available boronic acids and phenyltriethoxysilanes in Suzuki and Hiyama cross‐coupling respectively to yield the corresponding biaryls/heterobiaryls. Mild reaction condition(s), easy workup, moderate to excellent yield of the isolated pure products, wide substrate scope, and recycling/reuse of the ILs are the advantages of this method over the other reported methods. [ABSTRACT FROM AUTHOR]

The radiation shielding properties of different samples of borate-tellurite glass were investigated using WO3 modifiers. Geometric optimization and modification of pristine borate-tellurite with WO3 were carried out based on density functional theory calculations using plane wave basis sets and pseudo-potentials. It was observed that the changes in the physical properties of the white box testing glass (WBTG) systems were determined by WO3 content. Analysis of the linear attenuation coefficient of the sampled glasses, which yielded a value of 7.43 cm for WBTG1 at 20 keV, indicated that WBTG1 was able to stop gamma radiation from Cs-137 and Th-237 sources. Both the µ and µm values were zero above 0.15 MeV, indicating that the WBTG composite was only able to attenuate low-energy photons such as gamma rays. It was found that the characteristic behavior of the WBTG was generally determined primarily by oxygen content, which is in good agreement with theoretical and experimental data. [ABSTRACT FROM AUTHOR]

Eco-friendly synthesis of ethyl 3-(4-oxo-3-(1-(pyridin-3-yl)ethylideneamino)-2-thioxoimidazolidin-1-yl)propanoate (4) ligand (L) using microwave irradiation technique was described. The structure of thioxoimidazolidine derivative ligand compound has been established based on different types of analyses such as infrared, 1H-NMR, 13C-NMR, and mass spectra as well as elemental analysis. The copper, cobalt, and nickel(II) complexes with molecular formula [M(L)(H2O)4]Cl2 (where M = Co(II), Ni(II), and Cu(II), L = thioxoimidazolidine derivative ligand), have been prepared and well-characterized using microanalytical, conductivity measurements, magnetic, spectroscopic, and physical analyses. Upon the outcome results of analyses, the stoichiometry of the synthesized complexes is 1:1 (M:L). The molar conductance values concluded that the behavior of metal complexes was electrolytes. The 3-(4-oxo-3-(1-(pyridin-3-yl)ethylideneamino)-2-thioxoimidazolidin-1-yl)propanoate chelate acts as a monovalent bidentate fashion via nitrogen and oxygen atoms of both thioxoimidazolidine and propanoate ester moieties. The geometric structures of the synthesized metal complexes are an octahedral configuration based on spectroscopic and magnetic moment studies. The thermogravimetric assignments deduced that the presence of four coordinated water molecules. The synthesized copper(II), cobalt(II), and nickel(II) complexes were biologically checked against G+ and G- bacteria and two species of fungi (Aspergillus Nigaer, and Penicillium Sp.).

This article aimed at the synthesis and molecular docking assessment of new diimine Schiff base ligand, namely 2-((E)-(2-((Z)-2-(4-chlorophenyl)-2-hydroxyvinyl)hydrazono) methyl)-6-methoxyphenol (methoxy-diim), via the condensation of 1-(4-chloro-phenyl)-2-hydrazino-ethenol compound with 2-((E)-(2-((Z)-2-(4-chlorophenyl)-2-hydroxy vinyl) hydrazono)methyl)-6-methoxyphenol in acetic acid as well as the preparation of new binuclear complexes of Co(ii), Ni(ii), Cu(ii), and Zn(ii). The following synthesized complexes were prepared in a ratio of 2:1 (metal/ligand). The 1H-NMR, UV-Vis, and FTIR spectroscopic data; molar conductivity measurements; and microanalytical, XRD, TGA/DTG, and biological studies were carried out to determine the molecular structure of these complexes. According to the spectroscopic analysis, the two central metal ions were coordinated with the diamine ligand via the nitrogen of the hydrazine and oxygen of the hydroxyl groups for the first metal ions and via the nitrogen of the hydrazine and oxygen of the phenol group for the second metal ions. Molecular docking for the free ligand was carried out against the breast cancer 3hb5-oxidoreductase and the 4o1v-protein binding kidney cancer and COVID-19 protease, and good results were obtained.

The main interest now is the development of metallic or inorganic-organic compounds to prepare nanoparticle materials. The use of new compounds could be beneficial and open a new method for preparing nanomaterials to control the size, shape, and size of the nanocrystals. In this article, the thermal decomposition of [M2(o-tol)2(H2O)8] Cl4 (where o-tol is ortho-tolidine compound, M = Ni2+, Co2+, Cu2+) new precursor complex was discussed in solid-state conditions. The thermal decomposition route showed that the synthesized three complexes were easily decomposed into NiO, Co3O4 and CuO nanoparticles. This decomposition was performed at low temperatures (~600°C) in atmospheric air without using any expensive and toxic solvent or complicated equipment. The obtained product was identified by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy (EDX). FT-IR, XRD and EDX analyses revealed that the NiO nanoparticles exhibit a face-centered-cubic lattice structure with a crystallite size of 9–12 nm. The formation of a highly pure spinel-type Co3O4 phase with cubic structure showed that the Co3O4 nanoparticles have a sphere-like morphology with an average size of 8–10 nm. The XRD patterns of the CuO confirmed that the monoclinic phase with the average diameter of the spherical nanoparticles was approximately 9–15 nm.

Co(II), Ni(II) and Cu(II) decxycholate complexes are interesting due to their biologically active and deliberate interest in the research due to their coordination properties. The microanalytical ‘elemental analysis’, molar conductivity, (infrared and Raman) spectroscopy, thermal analyses (TGA/DSC), UV-vis spectra, and ESR for copper(II) decxycholate complex investigations were performed in the structural assignments of Co(II), Ni(II) and Cu(II) decxycholate complexes. Reaction of the sodium deoxycholate ligand (C24H39O4Na) with three transition metal ions form the complexes of formulae, [M(C24H39O4)2(H2O)2]. xH2O where M = Co(II), Ni(II) and Cu(II) where x = 2 for Cu(II) and x = 4 in case of M = Co(II) or Ni(II) metal ions. The FTIR spectra of the complexes show that decxycholate molecule is present as bidentate ligand. Molecular docking utilizing to additionally examine the interaction of COVID-19 (6LU7) with different complexes of deoxycholic acid with Co(II), Ni(II) and Cu(II). Furthermore, in the case of Co(II) deoxycholate complex, the probe is surrounded by amino residues Met235, Pro241, Glu240, Pro108, Gln110, Phe294, and Ile152. The probe molecule of Ni(II) deoxycholate complex is sited close to amino acids Tyr126, Tyr239, Leu287, Leu272, and Lys137. For, Cu(II) deoxycholate complex, the residues of amino acids comprise of Pro132, Pro108, Gln110, Gly109, Ile200, Asn203, Val202, His246, Pro293 and Tyr154. The binding energy was determined from the docking reads for Co(II)–6LU7, Ni(II)–6LU7 and Cu(II)–6LU7 deoxycholate compounds were found to be −446.99, −500.52, −398.13 kcal mol−1 individually.

Trimethoprim drug (TMP) complexes of copper (II), cobalt (II), and nickel (II) were prepared and discussed by using elemental analysis (C, H, N analysis), magnetic, molar conductance, FTIR, Raman spectroscopy, electron spin resonance (ESR) and UV-vis spectroscopy analyses. TMP drug coordinated as a tridentate ligand towards the respected three metal ions through two nitrogen atoms of amino groups and nitrogen atom of pyrimidine ring which flanked between –NH2 groups, these assignments confirmed by spectroscopic, magnetic, ESR and thermogravimetric analyses with formulas [Cu(TMP)(H2O)3]Cl2, [Co(TMP)(H2O)3]Cl2 and [Ni(TMP) (H2O)]Cl2. Copper (II) and cobalt (II) complexes have an octahedral geometrical structure included one TMP molecule, three coordinated water molecules and two uncoordinated chlorine atoms while, nickel(II)–TMP complex has a tetrahedral geometric configuration that involved one TMP molecule, one coordinated water molecule and two uncoordinated chlorine atoms. The activation energies and other kinetic thermodynamic parameters were estimated based on the employed of the Coats-Redfern and Horowitz-Metzger equations. The nano–structured form of the synthesized TMP complexes was confirmed dependent on the transmission electron microscopy (TEM).

A new group of halides AgXF3 (X = Cr, Zr) compounds having perovskite structures were studied via the first principle approach supported on DFT, coded within WEIN2K and their properties were extensively investigated. Both AgCrF3 and AgZrF3 materials were confirmed to have the stability in the cubic structures because of having the Gold-Schmidt tolerance factor values in the range of stability. The band-gap information of all these materials were gathered by using the method of the modified Becke-Johnson potential. The metallic nature was found for the studied materials. The material AgCrF3 showed the greater tendency to restrain both the alteration in shape as well as in volume. Both AgXF3 and AgXF3 materials the showed nature of ductility, which was confirmed from both the Poisson's ratio and Pugh's ratio calculations and also the ionic nature of bonding was detected for all the studied materials. Moreover, the high optical reflectivity for both compounds are found. The obtained metallic nature and high optical reflectivity make them appropriate for electrode material and reflective coating. [ABSTRACT FROM AUTHOR]

This manuscript elucidates the thermal stability analysis of four distinct penicillinate complexes, comprising yttrium(III), germanium(IV), tungsten(VI), and silicon, over a temperature ranging from 25 to 800°C. Thermal data revealed the high thermal stability nature of the decomposition steps. According to the spectroscopic measurements, the chemical formula of penicillinate complexes were [Y(Pin)2].Cl.6H2O complex (1), [Ge(Pin)2].2Cl.2H2O complex (2), [W(Pin)2].4Cl complex (3), and [Si(Pin)2].2Cl.2H2O complex (4). The powder XRD pattern revealed crystalline to polycrystalline natures. The synthesized penicillinate complexes were subjected to theoretical calculations utilizing density functional theory (DFT) calculations, employing the lanL2DZ/6-311G++ level of theory. The optimized geometry of each penicillinate complex was discerned, and a comprehensive evaluation of various properties, including the HOMO→LUMO electronic energy gap, molecular electrostatic potential map, and additional physical parameters, was conducted and validated against experimental findings. Molecular docking tool was used to explore the anticancer activity of the synthesized penicillinate complexes in comparison with penicillin potassium drug (Pin). For the computational investigation, two kinases — CSF1R (PDB ID: 7MFC) and MEK2 (PDB ID: 1S9I) associated with breast cancer progression and estrogen-dependent breast cancer were utilized. This comprehensive analysis provides a deeper understanding of the synthesized penicillinate complexes and their potential applications. [ABSTRACT FROM AUTHOR]

This study explores the theoretical properties of a novel complex formed by combining vitamin E (VitE) and vanadyl(II) sulfate. The complex, [VO(VitE)2(H2O)2]2H2O (Vcom), was synthesized in solid form through a reaction between VitE and VOSO4.xH2O in a specific solvent mixture and pH. VitE binds to the vanadyl ion as a single ligand via its deprotonated phenolic oxygen. To characterize the complex, various analytical techniques were employed, including elemental analysis, spectral analysis, conductivity measurements, thermal analysis, X-ray diffraction, and microscopy. Electronic and magnetic properties were also investigated. Theoretical calculations - molecular docking simulations were used to assess the binding affinity of Vcom with two receptors known to interact with vitamin E: α-tocopherol transfer protein (α-TTP) and p105 subunit of nuclear factor NFkappa-B p105 subunit (NF-κB). The findings revealed a square pyramidal geometry for the Vcom complex. Additionally, Density Functional Theory (DFT) were performed on both VitE and Vcom, focusing on their optimized structures, electrostatic properties, and HOMO-LUMO energy gaps. In summary, this research delves into the theoretical aspects of a newly formed VitE-vanadyl complex, providing insights into its structure, properties, and potential interactions with relevant receptors. [ABSTRACT FROM AUTHOR]

C23H18Cl4N2OS, orthorhombic, P212121 (no. 19), a = 16.872(3) Å, b = 10.414(2) Å, c = 10.589(2) Å, V = 1860.5(6) Å3, Z = 4, Rgt(F) = 0.0588, wRref(F2) = 0.1464, T = 293 K.

Morpholine is an interesting moiety that used widely in several organic syntheses. The intermolecular charge-transfer (CT) complexity associated between morpholine (Morp) donor with (monoiodobromide “IBr”, 2,3-dichloro-5,6-dicyano-1,4-benzoquinone “DDQ”, 2,6-dichloroquinone-4-chloroimide “DCQ” and 2,6-dibromoquinone-4-chloroimide “DBQ”) π–acceptors have been spectrophotometrically investigated in CHCl3 and/or MeOH solvents. The structures of the intermolecular charge-transfer (CT) were elucidated by spectroscopic methods like, infrared spectroscopy. Also, different analyses techniques such as UV-Vis and elemental analyses were performed to characterize the four morpholine [(Morp)(IBr)], [(Morp)(DDQ)], [(Morp)(DCQ)] and [(Morp)(DBQ)] CT-complexes which reveals that the stoichiometry of the reactions is 1:1. The modified Benesi-Hildebrand equation was utilized to determine the physical spectroscopic parameters such as association constant (K) and the molar extinction coefficient (ε).

Herein, the photocatalytic degradation of the Congo Red (CR) and Crystal Violet (CV) dyes in an aqueous solution were discussed in the presence of an indium(III) oxide (In2O3) as optical catalyst efficiency. The caproate bidentate indium(III) precursor complex has been synthesized and well interpreted by elemental analysis, molar conductivity, Fourier transform infrared (FT-IR), UV-Vis, and thermogravimetric (TGA) with its differential thermogravimetric (DTG) studies. The microanalytical and spectroscopic assignments suggested that the associated of mononuclear complex with 1:3 molar ratio (M3+:ligand). Octahedral structure is speculated for this parent complex of the caproate anion, CH3(CH2)4COO− ligand. The In2O3 NPs with nanoscale range within 10–20 nm was synthesized by a simple, low cost and eco-friendly method using indium(III) caproate complex. Indium oxide nanoparticles were formed after calcination of precursor in static air at 600°C for 3 hrs. The structural, grain size, morphological and decolorization efficiency of the synthesized NPs were characterized using the FT-IR, X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX) and transmission electron microscopy (TEM) analyses. It was worthy mentioned that the prepared In2O3 NPs showed a good photodegradation properties against CR and CV organic dyes during 90 min.

C11H9C12N5Zn, monoclinic, C2/c (no. 15), a = 10.256(3) Å, b = 17.110(5) Å, c = 7.967(3) Å, β = 104.361(4)°, V = 1354.36 Å3, Z = 4, R gt(F) = 0.0270, wR ref(F 2) = 0.0659, T = 293 K.