S -arylation of heterocyclic thiols (tetrazole-5-thiols and pyridine-2-thiol) has been achieved with unsymmetrical iodonium salts under metal-free conditions, affording a diverse range di(hetero)aryl thioethers.

Iron(III) Schiff-base complexes of general formula [Fe(L)(2)Cl]·2H(2)O, where L = N,Ń-bis(salicylidene)ethylenediamine and N,Ń-disalicylidene-1,2-phenylenediamine have been encapsulated within various alkali exchanged zeolites viz. LiY, NaY, KY by flexible ligand method. The are characterized EDX, scanning electron microscopy (SEM), powder X-ray diffraction (XRD), FT-IR, UV-vis, diffuse reflectance spectroscopy (DRS), spin resonance (ESR) cyclic voltammetry studies. UV-vis spectra show a...

The stable activity of catalysts is an important issue in catalysis, particularly aqueous-phase reforming (APR) renewable oxygenates, biomass origin, to get H2. Sintering metal nanoparticles on supports affects catalyst stability. To alleviate this problem, a series highly Ru-supported with controlled nanoparticle sizes have been prepared via the easy incipient wetness impregnation method. These were used for APR glycerol produce Nitrogen-doped mesoporous carbons (NMCs) utlized as and found...

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic magnetic properties. We perform first principles calculation using density functional theory on the electronics properties of BNNTs adsorbed with isoniazid (INH) drug via noncovalent functionalization GGA/PBE DZP basis set implemented in SIESTA program. The band structure, states projected (PDOS) plots suggest that prefers get at hollow site case...

Two chiral Schiff-base complexes of copper(II) have been successfully encapsulated inside the cavity zeolite-NaY via a "ship in bottle" synthesis method. The presence two cages zeolite-Y has confirmed based on various spectrochemical and physicochemical techniques, viz. FTIR, UV-vis/DRS, ESR, XPS, CV, EDX, SEM, TGA. Zeolite-encapsulated are found to give high-enantioselective (84% ee, R conformation) nitro-aldol product at -20 °C. copper show higher catalytic efficiency than their...

Porous CuO nanostructure exhibits high catalytic activity for the degradation of methylene blue and methyl orange in presence H₂O₂.

Tris(1,10-phenanthroline) complexes of iron(II), copper(II), and zinc(II) have been encapsulated within the supercage zeolite–NaY by reaction exchanged metal ion flexible ligand that diffuses into cavities. The hybrid material obtained has characterized elemental analysis (EDX), SEM, powder XRD, FTIR, UV–vis/DRS, cyclic voltammetry, EPR techniques. Fe Cu show electrochemical behavior in presence 0.1 M TBAP, whereas Zn complex gives response only H+ ion. This difference indicates an...

The possibility of controlling magnetic anisotropy by tuning contribution second order perturbation to spin-orbit coupling through modulation the coordination environment is investigated. Subtle variation triggers a remarkable deviation in axial zero field splitting parameter seven coordinate Co(II) complexes.

The metal-free, redox-neutral, photocatalyzed insertion of CO 2 into epoxides to give cyclic carbonates under visible light irradiation at atmospheric pressure is demonstrated.

Retraction of ‘Metal-free, redox-neutral, and visible light-triggered coupling CO 2 with epoxides to cyclic carbonates at atmospheric pressure’ by Sandhya Saini et al. , Green Chem. 2022, 24 3644–3650, https://doi.org/10.1039/D2GC00680D.

This work emphasizes the potential of (benzo)chalcogenadiazole in recognizing anions via chalcogen bonding as a key interaction. We employed various theoretical tools to analyse binding affinity and selectivity substituted (benzo)thiadiazole for fluoride. The molecular electrostatic surface provided qualitative insights into influence substituents on electronic properties 𝜎 hole sulfur atom directing interaction strength with anionic counterpart. Quantitative evaluations using...

Density functional calculations within the generalized gradient approximation have been used to investigate lowest energy electronic and geometric structures of neutral, cationic, anionic Pdn (n=1–7) clusters in gas phase. In this study, we examined three different spin multiplicities (M=1, 3, 5) for possible structural isomers each neutral cluster. The calculated are found multiplicities, M=1 Pd1, Pd3, Pd5, Pd6, Pd7, while M=3 Pd2 Pd4. We also determined states cationic clusters, formed...

Cyclin Dependent Kinase 4 (CDK4) is vital in the process of cell-cycle and serves as a G1 phase checkpoint cell division. Selective antagonists CDK4 which are use clinical chemotherapeutics cause various side-effects patients. Furanocoumarins induce anti-cancerous effects range human tumours. Therefore, targeting these compounds against anticipated to enhance therapeutic effectiveness. This work intended explore inhibitory potential 50 furanocoumarin molecules, using comprehensive approach...

We studied the preferential location of Ti centers in framework Ti-containing MFI zeolite TS-1 using a hybrid DFT/MM embedding method developed recently. This "covalent elastic polarizable environment" (covEPE) cluster allows complete and self-consistent treatment solid covalent systems such as zeolites. For present study, we used gradient-corrected density functional approach. The resulting structural features both Si- Ti-substituted forms fit well with available experimental information....

We perform density functional studies to comprehend the structure and energetics of interaction drug pyrazinamide (PZA) with graphene-based nanomaterials using a noncovalent functionalization approach, followed by molecular docking on PZA–nanosheet system pncA protein. The structural deformation within nanosheet induced adsorbed PZA, adsorption energies global reactivity descriptors are compared for studied systems at all probable sites. Significant crumpling nanosheets is observed upon...