Indolyl-4H-Chromene Derivatives as Antibacterial Agents: Synthesis, in Vitro and in Silico Studies.

In this study, indolyl-4H-chromene derivatives are designed and synthesised using an eco-friendly multicomponent one-pot synthesis using benzaldehydes, nitroketene N, S-acetals, and indoles combine with InCl3 , a Lewis acid catalyst, and ethanol, an environmentally acceptable solvent. Due to antibiotic resistance, assessed these Indolyl-4H-chromene derivatives for their in vitro antibacterial activity against Gram-positive and Gram-negative bacteria, including Streptococcus pyogenes, Staphylococcus aureus, Clostridium pyrogenes, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa, using the agar well diffusion method and Minimum Inhibition Concentration (MIC) assay. Three compounds, 4-(1H-indol-3-yl)-6-methoxy-N-methyl-3-nitro-4H-chromen-2-amine, 4-(1H-indol-3-yl)-3-nitro-N-phenyl-4H-chromen-2-amine and 4-(6-Fluoro-1H-Indol-3-yl)-N-methyl-3-nitro-4H-chromen-2-amine showed better zone of inhibition (mm) and Minimum Inhibition Concentration (MIC) values of 10 µg/mL to 25 µg/mL against all bacterial types. The Ki values of 278.60 nM and 2.21 nM for compound 4-(1H-indol-3-yl)-3-nitro-N-phenyl-4H-chromen-2-amine showed improved interactions with DNA gyrase B and topoIV ParE's ATP binding sites in in silico studies.

Direct Solution-Phase Synthesis and Functionalization of 2D WSe2 for Ambient Stability.

2H phase tungsten diselenide (WSe2 ) is a p-type 2D semiconductor from the transition metal dichalcogenides (TMDs) family with unique optoelectrical properties. Solution phase production of atomically thin WSe2 is challenging due to its instability under ambient conditions. We present a highly efficient and scalable solution method for simultaneously exfoliating and functionalizing WSe2 by leveraging the non-covalent interaction between mercapto-group and bulk WSe2 . Single and few-layer 2H phase pure WSe2 sheets of lateral size up to 5 µm with minimal basal plane defects, as revealed by XPS, Raman and FTIR spectroscopy, are produced in a water-ethanol mixture. Remarkably, WSe2 dispersion remains stable even at high concentrations (10 mg/mL) and exhibited high colloidal stability with a shelf-life exceeding a year. The findings from our study suggest that through precise manipulation of intercalation chemistry, mass production of solution-processable phase-sensitive 2D materials such as WSe2 can be achieved. This advancement holds great potential for facilitating their practical utilization in various real-world applications.

Phosphorene Supported Single-Atom Catalysts for CO Oxidation: A Computational Study.

Single-atom catalysts (SACs) have attracted extensive attention owing to their high catalytic activity. The development of efficient SACs is crucial for applications in heterogeneous catalysis. In this article, the geometric configuration, electronic structure, stabilitiy and catalytic performance of phosphorene (Pn) supported single metal atoms (M=Ru, Rh, Pd, Ir, Pt, and Au) have been systematically investigated using density functional theory calculations and ab initio molecular dynamics simulations. The single atoms are found to occupy the hollow site of phosphorene. Among the catalysts studied, Ru-decorated phosphorene is determined to be a potential catalyst by evaluating adsorption energies of gaseous molecules. Various mechanisms including the Eley-Rideal (ER), Langmuir-Hinshelwood (LH) and trimolecular Eley-Rideal (TER) mechanisms are considered to validate the most favourable reaction pathway. Our results reveal that Ru-Pn exhibits outstanding catalytic activity toward CO oxidation reaction via TER mechanism with the corresponding rate-determining energy barrier of 0.44 eV, making it a very promising SAC for CO oxidation under mild conditions. Overall, this work may provide a new avenue for the design and fabrication of two-dimensional materials supported SACs for low-temperature CO oxidation.

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.

In the present quantum chemical investigation, we predict several novel transition metal complexes which are designed using tridentate ONO donor type Schiff base ligand (2-((E)-((Z)-4-hydroxypent-3-en-2-ylidene) amino) phenol). The stable molecular geometries of newly designed metal complexes are obtained using density functional theory (DFT) methods. Several properties including geometrical parameters, energies of frontier molecular orbitals (FMOs), and interaction energies are calculated for optimized metal complexes. The more negative interaction energies illustrate more susceptibilities of the reaction of metal cations with ligand. The charge transfers from ligand to metals are observed in the d7 and d8 metal complexes while it is seen as backdonation of charge from metal to ligand in the d10 complexes. The quantum chemical characterizations are performed for calculating UV-visible spectra and IR frequencies for all the designed metal complexes. All designed metal complexes show multiple absorption peaks in UV region ranging from 184 to 376 nm, which are related to metal to ligand and ligand to metal charge transfer processes. The IR frequency analysis shows that the -C=N- stretching frequency of ligand in the region of 1650-1580 cm-1 is decreased by between 50 and 100 cm-1, which may assign the coordination of ligand with metal via nitrogen. Moreover, the investigations of nonlinear optical (NLO) polarizabilities among selected complexes show that these complexes may possess good potential for NLO applications. The most interesting results are found about the third-order NLO polarizabilities (γ||) where the γ|| amplitudes are found to be 60.01 × 10-36, 56.48 × 10-36, 90.04 × 10-36, and 64.57 × 10-36 esu for complexes 1, 2, 9, and 10, respectively. Thus, we believe that the present investigation may bring the newly designed metal complexes in the limelight of scientific interest for their practical realization in optical and nonlinear optical applications. Graphical abstract Several novel transition metal complexes are designed using tridentate ONO donor type Schiff base ligand as efficient NLO materials.

Calix[2]bispyrrolylarenes: new expanded calix[4]pyrroles for fluorometric sensing of anions via extended π-conjugation.

Two new expanded calix[4]pyrroles 3 and 4 were synthesized by '2 + 2' cyclocoupling of easily prepared diboryldipyrromethane 7 (by Ir-catalyzed CH-bond activation) with appropriate diiodoarenes using the Suzuki protocol. Owing to the unique design, both macrocycles exhibited extended π-conjugation and enhanced fluorescence. Upon complexation with anions (fluoride and acetate), receptor 3 displayed turn-on sensing of fluorescence, whereas 4 showed turn-off sensing.

A [Fe(CB6)] platform for binding of small molecules: insights from DFT calculations.

The viability of making [Fe(CB(6))L] (L = H(2), N(2), O(2), nitric oxide [NO(-), NO, and NO(+)], CO(2), and hydrocarbons [CH(4), C(2)H(6), C(2)H(4), and C(6)H(6)]) has been investigated by density functional theory (DFT) calculations. The complexes 2-18 are thermodynamically stable and may be synthesized. The small molecules are activated to some extent after complexation. Molecular orbital and ΔG calculation revealed that the molecular hydrogen and hydrocarbons can be chemically adsorbed and desorbed on [Fe(CB(6))] without any significant chemical modification and therefore [Fe(CB(6))] may serve as a storage material. The N(2), O(2), and nitric oxide (NO(-), NO, and NO(+)) can be activated using [Fe(CB(6))]. Proton, carbon, boron, and nitrogen NMR chemical shift calculation predicts drastic chemical shift difference before and after the complexation of [Fe(CB(6))] with small molecules. This new findings suggest that the CB(6)(2-) ligand-based complex may provide several applications in the future.

Colorimetric sensing of fluoride ion by new expanded calix[4]pyrrole through anion-π interaction.

Three new expanded calix[4]pyrroles were synthesized, where the two dialkylldipyrromethane units are linked via C-C double bonds. One of them, calix[2]bispyrrolylethene, colorimetrically senses fluoride ion only, owing to anion-π interaction in polar aprotic solvents.