Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis.

Theoretical computations of pyrimidine-based azo dyes were performed by the DFT approach using the B3LYP/6 - 31G(d,p) basis set. The molecules were optimized based on the same basis set by calculating the minimum energy. FMOs, DOS and GCRD were computed for kinetic stability and chemical reactivity of the selected compounds.

Unraveling an Ultrafast Electron Transport Mechanism in a Photocatalytic "Micromachine" for Their Potential Light Harvesting Applications.

Following the seminal discovery of Richard Feynman, several micromachines have been made that are capable of several applications, such as solar energy harvesting, remediation of environmental pollution, etc. Here we have synthesized a nanohybrid combining TiO nanoparticle and light harvesting robust organic molecule RK1 (2-cyano-3-(4-(7-(5-(4-(diphenylamino)phenyl)-4-octylthiophen-2-yl)benzo[c][1,2,5] thiadiazol-4-yl)phenyl) acrylic acid) as a model micromachine having solar light harvesting ability potential for application in photocatalysis, preparation of solar active devices, etc. Detailed structural characterization, including High Resolution Transmission Electronic Microscopy (HRTEM) and Fourier-transform infrared spectroscopy (FTIR), has been performed on the nanohybrid.

First X-ray Crystal Structure Characterization, Computational Studies, and Improved Synthetic Route to the Bioactive 5-Arylimino-1,3,4-thiadiazole Derivatives.

-arylcyanothioformamides are useful coupling components for building key chemical intermediates and biologically active molecules in an expedited and efficient manner. Similarly, substituted ()-2-oxo--phenylpropanehydrazonoyl chlorides have been utilized in numerous one-step heteroannulation reactions to assemble the structural core of several different types of heterocyclic compounds. Herein, we demonstrate the effectiveness of the reaction of -arylcyanothioformamides with various substituted ()-2-oxo--phenylpropanehydrazonoyl chlorides to produce, stereoselectively and regioselectively, a range of 5-arylimino-1,3,4-thiadiazole derivatives decorated with a multitude of functional groups on both aromatic rings.

Flavonoids and related privileged scaffolds as potential urease inhibitors: a review.

Infections caused by bacteria are a significant issue on a global scale, and imperative action is required to discover novel or improved therapeutic agents. Flavonoids are a class of plant-derived compounds that have a variety of potentially useful bioactivities. These activities include immediate antimicrobial properties, synergistic effect with antimicrobials, ferocious repression of pathogenicity, anti-urease activity This review summarizes current studies concerning anti-urease actions of flavonoids as well as structural-activity correlation investigations of the flavonoid core structure.

An eco-sustainable approach towards heavy metals remediation by mangroves from the coastal environment: A critical review.

Mangroves provide various ecosystem services, carbon sequestration, biodiversity depository, and livelihoods. They are most abundant in marine and coastal ecosystems and are threatened by toxic contaminants like heavy metals released from various anthropogenic activities. However, they have significant potential to survive in salt-driven environments and accumulate various pollutants.

Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol.

Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals O(8), O(10) and O(18) atoms.

Development of photoluminescent, superhydrophobic, and electrically conductive cotton fibres.

A simple method for the preparation of multifunctional nanocomposite was developed towards the production of water-repellent, electrically conductive, and photoluminescent film onto cotton fibres. The nanocomposite was composed of lanthanide-doped strontium aluminium oxide and silicon rubber dispersed in petroleum ether. The electrically conductive fabric was woven from nickel strips twisted with cotton filaments as core yarns, which were wrapped with pure cotton yarns.

Nano-MOFs as targeted drug delivery agents to combat antibiotic-resistant bacterial infections.

The drug resistance of bacteria is a significant threat to human civilization while the action of antibiotics against drug-resistant bacteria is severely limited owing to the hydrophobic nature of drug molecules, which unquestionably inhibit its permanency for clinical applications. The antibacterial action of nanomaterials offers major modalities to combat drug resistance of bacteria. The current work reports the use of nano-metal-organic frameworks encapsulating drug molecules to enhance its antibacterial activity against model drug-resistant bacteria and biofilm of the bacteria.

Nano-sized formazan analogues: Synthesis, structure elucidation, antimicrobial activity and docking study for COVID-19.

Three series of nanosized-formazan analogues were synthesized from the reaction of dithiazone with various types of α-haloketones (ester and acetyl substituted hydrazonoyl chlorides and phenacyl bromides) in sodium ethoxide solution. The structure and the crystal size of the new synthesized derivatives were assured based on the spectral analyses, XRD and SEM data. The antibacterial and antifungal activities were evaluated by agar diffusion technique.

Electronic and solvent effects on kinetics of SAr substitution reactions of substituted anilines with 2,6-bis(trifluoromethanesulfonyl)-4-nitroanisole in MeOH-MeSO mixtures of varying composition: one reaction with two mechanistic pathways.

Abstract: The kinetics and mechanism of the aromatic nucleophilic substitution reactions of 2,6-bis(trifluoromethanesulfonyl)-4-nitroanisole with -X-substituted anilines (X = OH, OMe, Me, H, F, I, Cl) were studied in MeOH-MeSO mixtures and pure MeSO at 25.0 °C. The second-order rate coefficients depend on the substitutent in aniline and give good Hammett and Brønsted correlations; a polar SAr reaction is proposed for the reaction in different MeOH-MeSO mixtures.

Kinetics and mechanism of permanganate oxidation of iota- and lambda-carrageenan polysaccharides as sulfated carbohydrates in acid perchlorate solutions.

The kinetics of oxidation of iota- and lambda-carrageenan as sulfated carbohydrates by permanganate ion in aqueous perchlorate solutions at a constant ionic strength of 2.0 mol dm(-3) have been investigated spectrophotometrically. The pseudo-first-order plots were found to be of inverted S-shape throughout the entire courses of reactions.

Carbanion reactivity, kinetic and equilibrium studies of sigma-adduct formation and elimination in the reactions of 4-nitrobenzofurazan derivatives with nitroalkane anions.

1H NMR studies are reported of the reactions in [2H(6)]-DMSO of 4-nitrobenzofurazan, 2a, and its 7-chloro- and 7-methoxy-derivatives, 2b and 2c respectively, with anions derived from nitromethane, 3, nitroethane, 4, and 2-nitropropane, 5. The initial reactions result in sigma-adduct formation by carbanion attack at the 5-position of 2a-c and in the case of reaction of 2a with 5 the adduct at the 7-position is also observed. These reactions may be followed by base catalysed elimination of nitrous acid to yield anionic alkene derivatives.

Rate-limiting proton-transfer in the sigma-adduct forming reactions of 1,3,5-trinitrobenzene and 4-nitrobenzofuroxan with substituted anilines in dimethyl sulfoxide.

Kinetic and equilibrium results are compared for the reactions in dimethyl sulfoxide of 1,3,5-trinitrobenzene, 1, and 4-nitrobenzofuroxan, 4, with a series of substituted anilines in the presence of Dabco or in, some cases, quinuclidine. pKa values for the corresponding anilinium ions are reported. The reactions of 1and 4 are likely to proceed through nucleophilic attack by the aniline to yield zwitterionic intermediates which may transfer an acidic proton to the bases present to yield the anionic adducts 9 or 12 respectively.