Nano-sized trivalent metal complexes were synthesized and characterized. The interaction of nano-sized metal (III) complexes with CT-DNA using absorption measurements signifies that nano-sized metal (III) complexes bind via an intercalation with intrinsic binding constant, and the present report discusses the synthesis, characterization, and biological activity.

Nano-sized trivalent metal complexes of Cr (III), Fe (III), Ru (III), and Ir (III) were synthesized and characterized of the form [M (FMAVIEP)Cl₂] where FMAVIEP = ligand (C₁₄H₁₁N₂O₂) and M = Cr (III), Fe (III), Ru (III), and Ir (III). Several spectral techniques studies were used to assess our trivalent metal complexes. The trivalent metal complexes' XRD results revealed sharp and intense diffraction peaks, signifying their crystalline properties at nanoscale particle size. Further evidence was obtained from images captured through techniques such as SEM, TEM, energy-dispersive X-ray, and AFM. These images confirmed the homogeneous distribution of the trivalent metal complexes over the surface of the complex. DFT studies were used to study the nano-sized metal (III) complexes via the DFT\B3LYP computational approach, employing a 6–311G* correlation consistent basis set. The energy gap of synthesized complexes was inspected. The obtained data exhibited a strong correlation with the experimental ones, implying the bio-efficiency of the Ru (III) complex. The absorption measurements for the nano-sized complexes' interaction with CT-DNA signify that nano-sized metal (III) complexes bind through an intercalation mechanism. This conclusion is supported by the observed intrinsic binding constant (K_b) 3.33 × 10⁵–5.84 × 10⁵ M⁻¹.

Heterobimetallic complexes containing ferrocene and late transition metal complexes with nitrogen ligands form different geometrical isomers, with distinct electrochemical features and antiproliferative activity.

Bis(2-picolyl)amine (bpa), iminodiacetamide (imda), and bis-1,2,3-triazole (bta) ferrocene ligands (L) with and without an aliphatic linker were prepared by multi-step synthesis. The cis-fac, trans-fac, or mer stereochemistry of their ML₂ complexes with Ni(II), Cu(II), Cd(II), and Zn(II) was studied in the solid state (infrared [IR] and single-crystal X-ray diffraction [SC-XRD]), in solution (nuclear magnetic resonance [NMR] and cyclic voltammetry [CV]) and by density functional theory (DFT) calculations. Crystal structures were determined for bpa ligand 7, and complexes [Ni(1)₂](NO₃)₂ (1 _Ni ), [Cu(8)₂]OTf₂ (8 _Cu ), [Ni(10b)₂](NO₃)₂ (10b _Ni ), and [Cu(10b)₂]OTf₂ (10b _Cu ). The bond strength of the central metal ion to the ligand amine nitrogen atom was studied by NMR, electrochemistry, and DFT. The information on redox-active centers, electron transfer properties of ferrocene ligands (L), and their in situ complexation with zinc(II) and nickel(II) ions were obtained by voltammetric analysis. In addition, DFT calculations showed that the electron ionization in ML₂ complexes occurs from one of the ferrocene units, leaving the electronic structure of the other ligand intact, while some of the expelled electron density is recovered by the adjacent amine through resonance. This effect is more pronounced in the free ligands, because the eventual amine resonance in ML₂ needs to balance its Zn(II) coordination participation, which justifies why they show higher ionization energies over free ligands. Moreover, due to lower steric hindrance, the N(amino)–Zn(II) coordination is additionally stronger in 1:1 ML complexes, which makes their electron depletion further more demanding. If compared with the clinical drug cisplatin, complexes of bpa 1 _Ni and imda 2 _Ni showed a better effect on the viability of different tumor cell lines and better selectivity towards normal cells. Treatment with 1 _Ni and 2 _Ni causes an increase of cells in the S phase of the cell cycle and leads to the accumulation of cells in G₀/G₁. A decrease in the expression level of anti-apoptotic marker Bcl-2 upon treatment with both compounds together with increased amount of Annexin V-FITC positive cells implied apoptosis as the mode of cell death.

The non-covalent index technique provides important evidence of different forces like H-bonding, van der Walls, and steric interaction. The RDG plot shows that the interaction increases and stabilized through either H-bond or steric interaction (more prominent and more scatter points). The most interaction and stability was for Co(II) complex.

This work aimed to create and characterize some new bioactive chelates of bis azodye ligand, 5-((2-hydroxy-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)diazenyl)naphthalen-1-yl)diazenyl) pyrimidine 2,4,6 (1H,3H,5H)-trione. Except for the Sm(III) chelate, which exhibited a (3M:1L) molar ratio, all chelates had a (2M:1L) stoichiometry. According to Fourier transform infrared spectroscopy (FT-IR), azo groups were not included in chelating with all ions except Sm(III), where just one azo group was coordinated. With the Ni(II) and Zn(II) ions, the ligand behaved as OON-tridentate moiety; with the Co(II) and Cu(II) ions, it behaved as ON-bidentate moiety. Co(II) and Cu(II) chelates had square planar structure, and Ni(II) and Zn(II) chelates had square pyramidal geometry. The chelates had greater thermal stability than the uncoordinated ligand due to the chelate's structure. [Sm₃(H₄L)(OH)₇(NO₃)₂.H₂O].4.5EtOH exhibited the maximum thermal stability, which may be due to the large number of solvent molecules and the high number of chelate rings. With the exception of the Sm(III) chelate, all of the examined chelates were more cytotoxic against MCF-7 and Hep-G2 cells than their parent ligand. With the exception of the Zn(II) chelate, which demonstrated activity on Hep-G2 rather than MCF-7, the effects of each metal chelate on the two cells were nearly equivalent. All of the studied chelates, especially Zn(II) and Co(II), were potent as antioxidants more than the native ligand. To support experimental findings, density functional theory (DFT) studies were performed via the CAM-B3LYP/LanL2DZ method, and the geometry of the ligand and its chelates had been validated.

Figure 1 Illustration of oxygen vacancy-enhanced active sites of Pt_0.7-Ce_0.5/TS-1.

We constructed a series of Pt-based titanium-silicalite-1 (TS-1) bifunctional catalysts modified with Ce through a simple spin-coating impregnation method. Under the enhancement of oxygen vacancies, Pt_0.7-Ce_0.5/TS-1 exhibited excellent aqueous phase hydrogenation performance (with an LA conversion rate of 99.8% and GVL selectivity of 99.6%).

The selective conversion of levulinic acid (LA) obtained from lignocellulosic biomass represents a crucial pathway for producing the key value-added chemical compound γ-valerolactone (GVL). Herein, we constructed a series of Pt-based titanium-silicalite-1 (TS-1) bifunctional catalysts modified with rare earth metal Ce through a simple spin-coating impregnation method, and the catalytic performance was significantly improved compared to the unmodified Pt_1.2/TS-1. Pt_0.7-Ce_0.5/TS-1 exhibited the best aqueous-phase catalytic activity (with a GVL yield of 99.4%). The introduction of CeO_x can reduce the particle size of Pt nanoparticles and promote the formation of electron-rich Pt species while delivering abundant oxygen vacancies (O_V) for the catalysts. The characterization and testing results highlight the synergistic effect of O_V and electron-rich Pt sites on the oriented adsorption and selective hydrogenation of LA, providing new insights into constructing more efficient noble metal-based zeolite catalysts for biomass conversion.

Supramolecular precatalysts comprising cucurbituril hosts and a cyclopentadienyl molybdenum carbonyl guest were prepared and characterized in the solid state to confirm inclusion complexation. The performance and recyclability of the compounds for heterogeneous olefin epoxidation is dependent on the operating conditions and the structural features (macrocycle size) of the host.

There are very few known examples of supramolecular compounds comprising molybdenum species hosted inside the portals/cavities of cucurbit[n]urils (CBn). In this work, CB7 and CB8 macrocycles have been studied as hosts for the carbonyl complex [CpMo(CO)₃Me] (1) (Cp = η ⁵-C₅H₅). Compounds were isolated in the solid state and characterized as genuine 1:1 inclusion complexes (1@CBn) by elemental and thermogravimetric analyses, powder X-ray diffraction, scanning electron microscopy, ¹³C{¹H} cross-polarization magic-angle spinning NMR, FT-IR, Raman, and diffuse reflectance UV–Vis spectroscopies. The host–guest structures can act as supramolecular precatalysts for olefin epoxidation. Based on the model reaction of cis-cyclooctene with hydroperoxide oxidants (tert-butylhydroperoxide or hydrogen peroxide), the structural features of 1@CBn as well as the operating conditions influence the catalytic process. The metal species in 1@CBn undergo oxidative decarbonylation in situ, giving oxidized metal species that are catalytically active for olefin epoxidation. The type of oxidant and solvent influences the catalytic activity and stability. 1@CB8 was more stable than 1@CB7 with regard to catalyst recycling and reuse. Based on the substrate scope investigation, for relatively large olefins, such as the fatty acid methyl ester methyl oleate, the size of the macrocyclic host may be a determining factor for catalytic activity.

[{TiCl₃}₂(C₃N₃S₃H)] was designed and synthesized to study its Antidiabetic and antioxidant studies with the help of DPPH radical scavenging assay and alpha-amylase inhibition assay through both in-vitro and in-silico approaches.

[{TiCl₃}₂(C₃N₃S₃H)] (where C₃N₃S₃H is Trithiocyanuric acid) was designed and synthesized by the reaction of TiCl₄ and trithiocyanuric acid in 2:1 M ratio under stirring and refluxing condition using THF solvent. The synthesized Titanium (IV) complex was characterized by various spectroscopic techniques like FT-IR, NMR, MASS, XRD, UV–visible spectrophotometer and elemental analysis (CHNSO). Moreover, in-silico docking studies of the ligand and its Ti (IV) complex were carried out by AutoDockTools-1.5.6 to study interactions of the complex under study with the receptor protein. Afterwards, both ligand and synthesized Ti (IV)complex were screened for the antioxidant and antidiabetic potential by in-vitro method. The antioxidant potential was investigated by using DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging assay where ligand exhibited moderate activity while Ti (IV) complex presented significant antioxidant activity. Following, alpha-amylase enzyme inhibition was investigated using iodine-starch inhibition assay. It was found that the ligand was inactive (showed no α-amylase inhibition activity) while the Ti (IV)complex was a potent α-amylase inhibitor. Furthermore, the experimentally obtained results were also complimented by the in-silico results.

The method proposes an eco-friendly synthesis of p-tolylmethanol derivatives using an efficient Grignard reaction with a magnesium electrode. Aligned with green chemistry principles, the electro-organic approach emphasizes environmental consciousness. The magnesium electrode enhances process efficiency and contributes to a sustainable production of derivatives, signifying a notable advancement in organic synthesis that prioritizes both efficacy and environmental responsibility.

This research introduces an eco-friendly and innovative technique for efficiently producing p-tolylmethanol derivatives 4(a–k) using electro-organic synthesis based on the Grignard reaction. By employing electrochemical methods, this approach offers several advantages, including enhanced reaction efficiency and reduced environmental impact. The process involves the electrochemical generation of the Grignard reagent, followed by its reaction with appropriate substrates to yield the desired p-tolylmethanol derivatives. Our team optimized various reaction parameters like choice of solvent, electrode material, and reaction conditions to achieve high yields and selectivity. The developed electro-organic method demonstrated outstanding efficiency and presents a fresh and environmentally conscious approach to synthesizing p-tolylmethanol derivatives from benzaldehyde 1(a–e) and bromobenzene 2(a–h) via the Grignard reaction, yielding excellent results (85–93%). The resulting compounds were comprehensively characterized using melting point, ¹H NMR spectroscopy, and CHN analysis to verify their structures. This electro-organic approach holds significant potential as a sustainable strategy for synthesizing valuable organic compounds.

Examination of lead adsorbed onto the polyaniline composite using both theoretical analysis by the DFT method and experimental evaluation. Polyaniline nanofilaments demonstrate efficacy as a sensor capable of detecting Pb concentrations as low as 0.05 ppm.

In this study, the behavior of lead adsorbed onto polyaniline composite was examined theoretically with the DFT method and experimentally using spectrophotometry. The synthesis and characterization of polyaniline nanofilaments (PANI) were executed. Density functional theory and Becke's three-parameter exchange functional approach were employed for quantum mechanical calculations of geometry and energy. The 6.311G** basis set and the Lee-Yang-Parr correlation functional method (B3LYP/DFT) were used in a water solution environment to complement the experimental data. Experimental results were visualized using 3D molecular electrostatic potential maps (MEP), which aided in the determination and explanation of various properties, including mean polarizability, total static dipole moment, anisotropy of polarizability, and mean first-order hyperpolarizability. The findings indicate that Pb-PANI-EB shows promise as a potential material for non-linear optical (NLO) applications. PANI demonstrate efficacy as a sensor capable of detecting Pb concentrations as low as 0.05 ppm. These results justify further exploration of the use of PANI in the development of a fast, economical, robust, and highly sensitive lead (Pb) sensor.

In this work, Co was selected to modify the structure of MnO₂, which forced the catalyst to transform from α-MnO₂ to spinel phase CoMn₂O₄. During this process, the metal–oxygen bonds were significantly weakened, inducing the massive generation of oxygen defects. As a result, the redox property and ability to adsorb and activate gaseous oxygen of Co modified catalysts was significantly enhanced, endowing the Co doped catalysts with strongly improved catalytic performance.

Manganese oxides are very important and conventional catalysts that have demonstrated appreciable catalytic activity for the oxidation of volatile organic compounds (VOCs). Nevertheless, pure manganese oxides suffer from poor activity especially at low temperatures, making it difficult to meet industrial applications. In this work, Co species were successfully doped into the lattice of MnO₂ aiming at constructing defects to boost its catalytic performance for VOCs oxidation. In combination with the results of systematic characterizations, we found that Co doping forced the catalyst to transform from α-MnO₂ to spinel phase (Co,Mn)(Co,Mn)₂O₄. During this process, the metal–oxygen bonds are significantly weakened, which induces the massive generation of oxygen defects, endowing the Co modified catalysts with enhanced redox property and improved ability to adsorb and activate gaseous oxygen. As a result, Co doped catalysts show much better catalytic activity compared with pristine α-MnO₂, among which Mn₁₀Co₁₀ exhibits the best performance showing a decrease of 41°C and 51°C in T ₅₀ and T ₉₀ compared with the raw sample, respectively. Furthermore, Mn₁₀Co₁₀ demonstrates excellent stability, water resistance, and reusability, illustrating a great potential for industrial applications. Moreover, path of toluene decomposition over Co₁₀Mn₁₀ was revealed by in situ DRIFTS experiment, which complies with the sequence of toluene → benzyl alcohol → benzaldehyde → benzoate → maleic anhydride → CO₂ and H₂O.

This study focuses on utilizing copper-modified graphene oxide nanosheets as a cathode for the electro-oxidation synthesis of mild Suzuki–Miyaura cross-coupling reactions. The research emphasizes environmentally conscious and sustainable conditions for electrochemical processes. By exploring copper-modified graphene oxide as a catalyst, the study aims to enhance catalytic efficiency, offering insights into eco-friendly approaches for cross-coupling reactions in organic synthesis.

This study presents an eco-conscious approach to enhance the efficiency of the Suzuki–Miyaura cross-coupling reaction. We first synthesized graphene oxide nanosheets using the Hummers method and then coated them to incorporate metallic copper on their surface. Following this, we conducted various analyses, including Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Brunauer–Emmett–Teller (BET) analysis, cyclic voltammetry (CV), and energy-dispersive X-ray spectroscopy (EDS) identification, to characterize these modified nanosheets. Subsequently, we utilized Cu-modified graphene oxide nanosheets as cathode catalysts in an electro-oxidation synthesis setup. To verify the effectiveness of this novel approach, we utilized bromobenzene and phenylboronic acid as model substrates to synthesize biphenyl compounds. The reaction yielded impressive product yields ranging from 87% to 93%. Operating under environmentally friendly conditions, this electro-oxidation synthesis not only enhances selectivity but also significantly reduces the environmental impact of the reaction. Our findings highlight the potential of this green chemistry strategy, offering a promising avenue for sustainable and efficient organic synthesis, as evidenced by the successful coupling of bromobenzene and phenylboronic acid with consistently high yields.