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.