Polymer complexes. LXXVIII. Synthesis and characterization of supramolecular uranyl polymer complexes: Determination of the bond lengths of uranyl ion in polymer complexes

Metal (II) complexes of Cu (II) (1), and Ni (II) (2) with Schiff base derived from 4‐amino‐antipyrine were synthesized. These complexes were fully characterized by FTIR, and UV–Vis spectroscopies, crystallography, and cyclic voltammetry. Crystal structures of these two complexes were mononuclear. Furthermore, complex Cu (II) (1), of [CuII(H2L1)(NO3)] composition, is 4‐coordinated in a square‐planar environment. Complex Ni (II) (2) is six‐coordinated in an octahedral geometry and can be described as [NiII (H2L2)2]; this crystal structure additionally contains solvent—DMSO molecule. The experimental structural models are interpreted by Hirshfeld surface analysis, density functional theory calculations, Molecular Electrostatic Potential, and the atoms in molecules method. Density functional theory calculations support all experimental results, as well as predict the correct structure of complexes. In addition, the types of interactions in the structure of the complexes were identified by Hirshfeld surface analysis, and molecular electrostatic potential was used to confirm the formation of these interactions, and the results of these studies are consistent. Then the theory of atom in molecule was performed, which predicts the type of interaction of the ligand metal non‐covalently with ionic nature. To determine the mechanism of adsorption of complexes on chitosan, a Monte Carlo adsorption locator was utilized. The adsorption process of complex [CuII (H2L1)NO3]and [NiII(H2L2)2(C2H6SO)] in the aqueous phase on CS was calculated by Monte Carlo adsorption locator. The results showed complex [NiII(H2L2)2(C2H6SO)] had a high binding efficiency on CS compared with complex [CuII (H2L1)NO3]. Moreover, the anticancer effects of ligands and complexes toward MTT assay against SW480 cancer cell lines were investigated. The biological activity results illustrate that the ligands and complexes have anticancer activity. Molecular docking studies were also carried out for both complexes to find their binding affinity with protein B‐cell lymphorna (BCL‐2, PDB ID: 4LXD).

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, spectral studies two new transition metal complexes derived from pyrazolone by theoretical studies, and investigate anti‐proliferative activity

Parvarinezhad

Salehi

Malekshah

et al. 2022

“…The FT‐IR bands between 1594 and 1547 cm −1 attributed to the υ (C=N) quin vibrations of all the mixed‐ligand complexes were shifted between 20 and 25 cm −1 to the more or less wavenumber; then C=N bond became weak because of dπ–pπ (metal to ligand) back donation, and it shifted to a lower wavenumber, indicating its involvement in the coordination with metal ions. [ 28–30 ]…”

Section: Resultsmentioning

confidence: 99%

“…The FT-IR bands between 1594 and 1547 cm −1 attributed to the υ(C=N) quin vibrations of all the mixed-ligand complexes were shifted between 20 and 25 cm −1 to the more or less wavenumber; then C=N bond became weak because of dπ-pπ (metal to ligand) back donation, and it shifted to a lower wavenumber, indicating its involvement in the coordination with metal ions. [28][29][30] The FT-IR spectrum of the ligand (L 2 ) exhibited bands at 3431 and 3326 cm −1 , which are attributed to asymmetric and symmetric vibrations of υ(NH 2 ) stretching frequency, respectively. The mixed-ligand complexes thus formed show these bands shifted to lower wavenumbers, indicating the coordination through N atoms of the amino group.…”

Section: Ft-ir Spectramentioning

confidence: 99%

Synthesis, characterization, and biological investigation of new mixed‐ligand complexes

Amin

Abou‐Dobara

Diab

et al. 2020

Self Cite

A novel series of mixed-ligand complexes of 5,5 0-{(1E,1E 0)-1,4-phenelynebis (diazene-2,1-diyl)}bis(quinolin-8-ol) (H 2 L 1) as a primary ligand and 4-aminoantipyrine(L 2) as a secondary ligand with Mn(II) ion were prepared using two general formulae: [Mn 2 (H 2 L 1) 2 (L 2) 2 X 4 ].4Cl (X = OH 2 (1), ONO 2 − (2), Cl=nil; OAc(3), Cl = nil) and [Mn 2 (H 2 L 1)(L 2) 2 (O 2 SO 2) 2 ](4). Free ligands and their complexes were characterized. Electronic absorption spectra of the mixed-ligand complexes indicate a distorted octahedral geometry around the central metal ion, and the anions X − are in the axial positions for all compounds. The ligands behave in a neutral bidentate manner, through nitrogen atoms and oxygen atoms of the carbonyl group (L 2), whereas H 2 L 1 coordinated through nitrogen and OH groups as a neutral bidentate ligand. All complexes do not contain coordinated water molecules, but complex (1) contains four water molecules. The water molecules are removed in a single step. The complexes exhibited magnetic susceptibility corresponding to five unpaired electrons. The antimicrobial activity of the Mn(II) mixed-ligand complexes (1-4) against two gram-positive bacteria, three local gram-negative bacteria, and three fungi species was tested. Mn(II) mixed-ligand complex (2) exhibited significant antibacterial activity against Bacillus cereus, Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, and Pseudomonas sp. Mixed-ligand complex (2) exhibited a high potential cytotoxicity against the growth of human lung cancer cells. K E Y W O R D S antimicrobial activity, azo compound, bacterial ultrastructure, 4-aminoantipyrine, ligand field parameters, mixed-ligand 1 | INTRODUCTION Pyrazole derivatives are important classes of compounds in organic chemistry. Many of them possess antimicrobial, antifungal, anti-inflammatory, and anticancerous properties. One of the important pyrazole derivatives is 4-aminoantipyrine whose structural units play a vital role in medicine and agricultural chemistry. [1-3] 4-Aminoantipyrine and its complexes have a variety of applications in analytical, biological, and pharmacological fields. [1] In the past few years, chemists have shown much interest in the synthesis and physicochemical study of row transition metal complexes with a number of azo dye ligands. [4-6] Azo dyes readily form stable complexes

“…The ligand, (I) and (II) have shown intramolecular hydrogen‐bond interactions involving (phenolic) O‐H … ..O‐N‐O groups (Table ), resulting in the occurrence of νO‐H mode at lower wavenumbers in IR spectra and upfield shift in 1 H NMR spectra …”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, thermal, computational and biological activity studies of new potential bioactive diorganotin (IV) nitrosubstitutedhydroxamates‐A comparative study

Choudhary

Bhatt

Dash

et al. 2020

The new diorganotin (IV) complexes of composition [Me2SnCl(3,5‐(NO2)2C6H2(OH)CONHO)] (I) and [n‐Bu2SnCl(3,5‐(NO2)2C6H2(OH)CONHO)] (II) have been synthesized by the reactions of Me2SnCl2 and n‐Bu2SnCl2 with potassium 3,5‐dinitrosalicylhydroxamate [3,5‐(NO2)2C6H2(OH)CONHOK]‐ a ligand of biological significance bearing –NO2 and –OH substituents presumed to yield complexes with efficient bioactivity. The complexes have been characterized by elemental analyses, IR, 1H, 13C and 119Sn NMR and mass spectrometry in order to study the ligational behavior and probale geometry around tin as the ligand might show different bonding modes and geometry in complexes. The geometries of (I) and (II) have been computed using B3LYP/6–31 + G(d,p) set by DFT method and the vibrational frequencies, 1H and 13C NMR spectra compared with the experimental data. A comparison of computed bond lengths (C=O, C‐N, and N‐O) of (I) and (II) with that of free ligand, the Sn‐O bond lengths, bond angles coupled with 119Sn NMR and IR spectral data have suggested coordination through carbonyl and hydroxamic oxygens (O, O coordination) displaying five‐coordinate distorted trigonal‐bipyramidal geometry around tin. The thermal behavior of (I) and (II) has been studied by thermogravimetric techniques (TGA, DTG, DTA) and various kinetic parameters have been calculated. The electrochemical behavior of ligand, (I) and (II) studied by cyclic voltammetric technique has shown ligand centered redection. The HOMO‐LUMO energies and orbitals, global reactivity descriptors, various thermodynamic parameters and dipole moment (μ) have been computed to determin the molecular properties of complexes. The in vitro antimicrobial activity assay against bacteria and fungi by MIC method has indicated higher potency of (I) than (II). The in vitro cytotoxicity on human muscle rhabdomyosarcoma (RD) by MTT method and the antioxidant potential by DPPH free radical scavenging showed higher inhibitory effect of complexes than ligand.