Synthesis And Photovoltaic Performance of Carbazole (Donor) Based Photosensitizers in Dye-Sensitized Solar Cells (DSSC): A Review.

Carbazoles are nitrogen-containing aromatic heterocycles, having widespread applications in the field of photovoltaics. Carbazole-based photosensitizers have tunable features for absorption on semi-conductor (tellurium dioxide or zinc oxide) layers to create sufficient push-pull force in the conversion of sunlight into electrical energy, thus presenting as promising heterocyclic donor candidates to be used in dye-sensitized solar cells. For the synthesis of these dyes, various structural designs are available, namely, D-A, D-π-A, D-D-π-A, D-A-π-A, A-π-D-π-A-π-A, and D2-π-A that all involve incorporating carbazole as a donor (D), along with spacer (π-extender) moieties, such as thiophene, phenol, ethynylene, nitromethane, azine, thiadiazole, or acetonitrile.

Ring opening of epoxides: a facile approach towards the synthesis of polyketides and related stereoenriched natural products: a review.

Epoxides are significant heterocycles in the structural makeup of a variety of natural products. Their ring-opening reactions have emerged as a versatile and efficient strategies for synthesizing a variety of functionalized molecules. Such reactions have been extensively applied towards the preparation of complex naturally occurring products.

Convergent Synthesis, Kinetics, and Computational Studies of Indole(Phenyl)Triazole Bi-Heterocycles Modified With Propanamides as Elastase Inhibitors.

Biological screening combined with the synthesis of heterocyclic compounds with numerous functions is the most effective approach available for pharmacological assessment of potential future medications. In the under taken research that is presented here, 4-(1H-indol-3-yl)butanoic acid was sequentially converted into 4-(1H-indol-3-yl)butanoate, 4-(1H-indol-3-yl)butanohydrazide, and 5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazole-2-thiol as a nucleophile. By treating aryl amines with 3-bromopropanoyl chloride in a series of parallel reactions, different electrophiles were created, leading to the formation of N-(aryl)-3-bromopropanamides.

Yamaguchi esterification: a key step toward the synthesis of natural products and their analogs-a review.

The Yamaguchi reagent, based on 2,4,6-trichlorobenzoyl chloride (TCBC) and 4-dimethylaminopyridine (DMAP), is an efficient tool for conducting the intermolecular (esterification) reaction between an acid and an alcohol in the presence of a suitable base (EtN or PrNEt) and solvent (THF, DCM, or toluene). The Yamaguchi protocol is renowned for its ability to efficiently produce a diverse array of functionalized esters, promoting high yields, regioselectivity, and easy handling under mild conditions with short reaction times. Here, the recent utilization of the Yamaguchi reagent was reviewed in the synthesis of various natural products such as macrolides, terpenoids, polyketides, peptides, and metabolites.

Accessing the synthesis of natural products and their analogues enabled by the Barbier reaction: a review.

The Barbier reaction is significantly referred to as one of the efficient carbon-carbon bond forming reactions which involves the treatment of haloalkanes and carbonyl compounds by utilizing the catalytic role of a diverse range of metals and metalloids. The Barbier reaction is tolerant to a variety of functional groups, allowing a broad substrate scope with the employment of lanthanides, transition metals, amphoteric elements or alkaline earth metals. This reaction is also water-resistant, thereby overcoming the challenges posed by moisture sensitive organometallic species involving C-C bond formation reactions.

Investigating the synergetic effect of tungsten oxide doping into the 1,3-dicarbonyl moiety grafted chitosan and phytic acid impregnated sodium alginate for efficient U(VI) adsorption.

In this work, chemical modification of the chitosan with ethyl acetoacetate was performed through a base-catalyzed reaction in which epichlorohydrin facilitated the insertion as well as nucleophilic substitution reaction to graft the 1,3-dioxo moiety across the linear chains of the base biopolymer to establish specificity and selectivity for U(VI) removal. The modified chitosan (EAA-CS) was intercalated into phosphate rich alginate matrix (PASA). Later on, the WO-doped composites with different WO to PASA mass ratio were prepared and characterized using FTIR, XPS, SEM-EDS, XRD, and elemental mapping analysis.

2D Materials in Advanced Electronic Biosensors for Point-of-Care Devices.

Since two-dimensionalal (2D) materials have distinct chemical and physical properties, they are widely used in various sectors of modern technologies. In the domain of diagnostic biodevices, particularly for point-of-care (PoC) biomedical diagnostics, 2D-based field-effect transistor biosensors (bio-FETs) demonstrate substantial potential. Here, in this review article, the operational mechanisms and detection capabilities of biosensing devices utilizing graphene, transition metal dichalcogenides (TMDCs), black phosphorus, and other 2D materials are addressed in detail.

Development of novel transition metal-catalyzed synthetic approaches for the synthesis of a dihydrobenzofuran nucleus: a review.

The synthesis of dihydrobenzofuran scaffolds bears pivotal significance in the field of medicinal chemistry and organic synthesis. These heterocyclic scaffolds hold immense prospects owing to their significant pharmaceutical applications as they are extensively employed as essential precursors for constructing complex organic frameworks. Their versatility and importance make them an interesting subject of study for researchers in the scientific community.

Exploring the synthetic potential of epoxide ring opening reactions toward the synthesis of alkaloids and terpenoids: a review.

Epoxides are oxygen containing heterocycles which are significantly employed as crucial intermediates in various organic transformations. They are considered highly reactive three-membered heterocycles due to ring strain and they undergo epoxide ring opening reactions with diverse range of nucleophiles. Epoxide ring-opening reactions have gained prominence as flexible and effective means to obtain various functionalized molecules.

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel BaSbI perovskite with exceptional optoelectronic properties.

The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite BaSbI under the influence of pressures ranging from 0 to 10 GPa have been analyzed using first-principles calculations for the first time. The new perovskite BaSbI material was shown to be a direct band gap semiconductor at 0 GPa, but the band gap diminished when the applied pressure increased from 0 to 10 GPa. So the BaSbI material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa.

Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of MnN Based MXenes.

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of MnNT (T=O, F) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of MnNT through the influence of F and O surface functional groups.

Yolk-shell smart polymer microgels and their hybrids: fundamentals and applications.

Yolk-shell microgels and their hybrids have attained great importance in modern-day research owing to their captivating features and potential uses. This manuscript provides the strategies for preparation, classification, properties and current applications of yolk-shell microgels and their hybrids. Some of the yolk-shell microgels and their hybrids are identified as smart polymer yolk-shell microgels and smart hybrid microgels, respectively, as they react to changes in particular environmental stimuli such as pH, temperature and ionic strength of the medium.

Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials.

Nonlinear optical (NLO) response materials are among the smartest materials of the era and are employed to modulate the phase and frequency of the laser. The present study presents a quantum chemical framework for tailoring nitrogen/boron doped derivatives of Dihydrodibenzo [de,op]pentacene through terminal and central core modifications. The derivatives of these compounds have been designed by introducing various π-conjugated connectors as well as B/N heteroatoms in the phenalene rings.

Tungsten oxide encapsulated phosphate-rich porous alginate composites for efficient U(VI) capture: Insights into synthesis, adsorption kinetics and thermodynamics.

In this work, novel monoclinic tungsten oxide (WO)-encapsulated phosphate-rich porous sodium alginate (PASA) microspherical hydrogel beads were prepared for efficient U(VI) capture. These macroporous and hollow beads were systematically characterized through XRD, FTIR, EDX-mapping, and SEM-EDS techniques. The O and P atoms in the PO and monoclinic WO offered inner-spherical complexation with U(VI).

Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency.

Unlike simple molecular screening, a combined hybrid computational methodology has been applied which includes quantum chemical methods, molecular docking, and molecular dynamics simulations to design some novel ketonic derivatives. The current study contains the derivatives of an experimental ligand which are designed as a trade-off between drug likeness and inhibition strength. We investigate the interaction of various newly designed ketonic compounds with the breast cancer receptor known as the Estrogen Receptor Alpha (ERα).

Improving the efficiency of a CIGS solar cell to above 31% with SbS as a new BSF: a numerical simulation approach by SCAPS-1D.

The remarkable performance of copper indium gallium selenide (CIGS)-based double heterojunction (DH) photovoltaic cells is presented in this work. To increase all photovoltaic performance parameters, in this investigation, a novel solar cell structure (FTO/SnS/CIGS/SbS/Ni) is explored by utilizing the SCAPS-1D simulation software. Thicknesses of the buffer, absorber and back surface field (BSF) layers, acceptor density, defect density, capacitance-voltage (-), interface defect density, rates of generation and recombination, operating temperature, current density, and quantum efficiency have been investigated for the proposed solar devices with and without BSF.

Exploration of high-performance triptycene-based thermally activated delayed fluorescence materials via structural alteration of donor fragment.

The utilization of thermally activated delayed fluorescence (TADF) materials in highly proficient organic light-emitting diodes (OLEDs) has attracted much attention. Based on TADF material , a series of three-dimensional donor-acceptor (D-A) triptycenes have been designed via structural modification of D-fragment. The influences of different D-fragments with various electron-donating strengths on the singlet-triplet energy gap (Δ), emission wavelength (), and electron/hole reorganization energy (/) are extensively studied by applying density functional theory (DFT) coupled with time-dependent density functional theory (TD-DFT).

Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on "CH/N" and "H/CN" substitutions at diphenylsulphone acceptor. A DFT study.

The violet-to-blue thermally activated delayed fluorescence (TADF) emitters were created employing several substituents based on 5,5-dimethyl-5,10-dihydropyrido [2,3-b][1,8] naphthyridine-diphenylsulphone () called via "CH/N" and "H/CN" substitutions at the diphenylsulphone acceptor () moiety. The parent compound was selected from our former work after extensive research employing "CH/N" substitution on Dimethyl-acridine () donor moiety. There is a little overlap amid the highest occupied molecular orbitals (HOMOs) and lowest un-occupied molecular orbitals (LUMOs) due to the distribution of HOMOs and LUMOs primarily on the donor and the acceptor moieties, respectively.

Free energy landscape and thermodynamics properties of novel mutations in PncA of pyrazinamide resistance isolates of .

Pyrazinamide (PZA) is one of the first-line antituberculosis therapy, active against non-replicating (Mtb). The conversion of PZA into pyrazinoic acid (POA), the active form, required the activity of gene product pyrazinamidase (PZase) activity. Mutations occurred in are the primary cause behind the PZA resistance.

An innovative approach to synthesize graft copolymerized acetylacetone chitosan/surface functionalized alginate/rutile for efficient Ni(II) uptake from aqueous medium.

In this study, an innovative approach is followed to synthesize graft copolymerized chitosan with acetylacetone (AA-g-CS) through free-radical induced grafting. Afterwards, AA-g-CS and rutile have been intercalated uniformly into amino carbamate alginate matrix to prepare its biocomposite hydrogel beads of improved mechanical strength having different mass ratio i.e.

Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives.

The current investigation applies the dual approach containing quantum chemical and molecular docking techniques to explore the potential of benzothiadiazole (BTz) and its derivatives as efficient electronic and bioactive materials. The charge transport, electronic and optical properties of BTz derivatives are explored by quantum chemical techniques. The density functional theory (DFT) and time dependent DFT (TD-DFT) at B3LYP/6-31G** level of theory utilized to optimize BTz and newly designed ligands at the ground and first excited states, respectively.