Synthesis,spectral analysis,antibacterial activity,quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide

A new Schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide (M2) was synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by characterization using IR, Raman, UV–Visible, ¹HNMR, and ¹³CNMR spectral techniques. This was followed by electronic structure studies using DFT and TD-DFT. We simulated the IR spectrum using B3LYP/6-31+G(d,p) level of theory, followed by a comparison with experimental spectra and detailed potential energy distribution and vibrational assignment analysis. The comparison of experimental UV and simulated UV spectrum using TD-DFT B3LYP/6-31+G(d,p) in DMSO solvent atmosphere gave good agreement. As Schiff bases are biologically active, we checked for the potential activity of the synthesized compound with the help of ADMET prediction and found it to be active. Wavefunctions related properties like ELF, LOL, and ELF are also reported. Prediction of biological activity spectrum study indicated possible antibacterial activity against bacteria, which is supported by molecular docking against Staphylococcus aureus (3U2D) protein with a docking score of ?7.1 kcal/mol. Experimental antibacterial study using the compound and standard drugs confirmed this prediction.     

Direct synthesis and catalytic evaluation of AlSBA-1

The direct synthesis of the new mesoporous molecular sieve AlSBA-1 containing exclusively tetrahedrally coordinated aluminium and the catalytic activity of the novel material in the isomerization of n-decane are reported.     

Plasma Assisted Aluminothermic Reduction of Cr and Fe Oxides from Chromium Bearing Waste

Plasma Chemistry and Plasma Processing - Safe disposal and management of chromium bearing wastes are challenging tasks. Recycling of Cr and Fe metals and production of value-added products from...     

Intermolecular interactions in methyl formate-ethanol mixtures at 303–313 K according to ultrasonic data

Density (ρ), viscosity (η), and ultrasonic velocity (U) have been measured for a binary mixture composed of methyl formate and ethanol at 303, 308, and 313 K. The adiabatic compressibility (β), acoustic impedance (Z), free length (L _f ), free volume (V _f ), internal pressure (π _i ), viscous relaxation time (τ), and Gibbs free energy (ΔG) were calculated from the experimental data. The excess values of these parameters (β ^E , Z ^E , L _f ^E , V _f ^E , π _i ^E , τ ^E , and ΔG ^E ) have also been calculated using the determined parameters and interpreted in terms of molecular interactions. The deviations in the sign and values of these excess parameters from the ideal mixing reveal the nature of intermolecular interactions between components of the mixture.     

Analytical solution for quenching of hot rolled aluminium plates without passing through C-curve

Journal of Thermal Analysis and Calorimetry - At the end of the hot rolling process, quenching is deployed for obtaining the desired microstructure and mechanical properties. During the quenching...     

Investigation of Physico-Chemical Properties of Alkali-Treated Prosopis juliflora Fibers

There is ever-increasing interest in using natural fibers in polymer composite systems and textile industry. Prosopis juliflora fibers (PJFs) possess ideal characteristics that make them suitable for various applications. Alkali treatment of PJFs was primarily aimed to change their physico-chemical properties; 5% (w/v) NaOH concentration and 60 min of soaking time were found to be optimal. It is intriguing to note that optimally treated PJFs had higher cellulose (72.27 wt.%), lower hemicellulose (4.02 wt.%) and lignin (12.09 wt.%) contents, higher crystallinity index (73%), tensile strength, and thermal stability.     

Hydrogenation of Esters to Alcohols Catalyzed by Defined Manganese Pincer Complexes

The first manganese‐catalyzed hydrogenation of esters to alcohols has been developed. The combination of Mn(CO)₅Br with [HN(CH₂CH₂P(Et)₂)₂] leads to a mixture of cationic and neutral Mn PNP pincer complexes, which enable the reduction of various ester substrates, including aromatic and aliphatic esters as well as diesters and lactones. Notably, related pincer complexes with isopropyl or cyclohexyl substituents showed very low activity.     

Nepheline from K2CO3/nanosized sodalite as a prospective candidate for diesel soot combustion

Nepheline group materials obtained by a thermal treatment of K2CO3-supported nanosized sodalite are identified as cost-effective materials which show promising activity and durability toward diesel soot combustion.     

Convenient synthesis of branched-chain glycosamines by radical addition of nitromethane to glycals

Radical addition-reduction-acetylation is the simple three-step sequence for the synthesis of branched-chain glycosamines 3 from glycals 1 and nitromethane (2). The intermediary formed 2-C-nitromethyl-pyranosides are valuable precursors for the synthesis of C-2 branched disaccharides.