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Diacetoxyiodobenzene (PhI(OAc)2), commonly referred to as DAIB or phenyliodine(III) diacetate (PIDA), is one of the most frequently used hypervalent iodines employed as an oxidizing agent in organic chemistry. In this review, PIDA is highlighted exclusively in relation to its applications in organic synthesis involving heterocyclic ring formations and is critically and in‐depth examined from the summer of 2015 to the present with a specific focus on the mechanistic pathway. [ABSTRACT FROM AUTHOR]

Currently, the advancement in energy storage technology is a worldwide-based vital challenge, so researchers focused on the development and design of promising electrode materials for energy storage equipment. Perovskite oxide and transition metal selenide nanocomposites can achieve better cycle stability, efficient electric conductivity, high capacity, excellent redox reaction, and inattentive flexibility as electrode materials for energy storage devices and supercapacitor applications. Herein, we present the designed, fabricated, and electrochemical properties of MnSe-supported SrZrO 3 nanocomposite via the Pechini method that exhibited more efficient capacitive performance than pristine SrZrO 3 and MnSe. The result of electrochemical testing indicates that the SrZrO 3 –MnSe nanocomposite electrode possessed a battery-type pseudocapacitive nature and displayed a boosted specific capacitance of 1204 Fg-1 at a 5 mV/s scan rate in aqueous 1 M KOH solution under a three-electrode setup and maintained 95.2% retention after 3000th cycles. It also showed a higher electrochemical active surface area (1680.5 cm2), higher energy density (40 Wh/Kg), long-term cyclic stability performance, and enhanced rate capability compared to other prepared products. As a result, these findings have shown that SrZrO 3 –MnSe nanocomposite can be considered as potential electrode materials and might have emerging applications in commercial products for energy storage devices and supercapacitors. [ABSTRACT FROM AUTHOR]

In this study, single-doped (cobalt (Co), neodymium (Nd)), and co-doped (Co/Nd) ZnO thin films were fabricated through the hydrothermal method on a silicon substrate (100) and investigated structural, morphological, and optical characteristics. In this work, tunable bandgap engineering of single-phase Co/Nd co-doped ZnO nanorods was reported to be controlled through variation of dopant concentrations. The concentration of neodymium varies as 4, 8, and 12 % by weight, while cobalt is fixed up to 4 %. XRD confirms the phase purity and high crystalline nature of the prepared nanorods. The physical structural parameters such as-fabricated nanorods were investigated in detail. Furthermore, Scherrer, Williamson-Hall (W–H), and size-strain plot (SSP) methods were used to investigate the crystallite size and lattice strain. The optical parameters like absorbance (A), transmittance (%T), energy bandgap (E g), skin depth (δ), optical density (D opt), optical conductivity (σ opt), Urbach energy (Eu), and extinction coefficient (k), were investigated by UV–vis spectra. This study shows that grown films are suitable for modern optoelectronic applications. • Development of Co/Nd co-doped ZnO thin film on silicon (100) substrate. • Nanorods grown on the surface of the substrate. • Significant effect of Co and Nd concentration on ZnO optical properties. • Redshift in energy bandgap occurs at 12 % Nd doping. • The grown films are suitable for optoelectronic applications. [ABSTRACT FROM AUTHOR]

During the past few years, single‐atom catalysts (SACs) have attracted considerable attention in electrolysis due to their outstanding catalytic performance and efficient atomic utilization. SACs exhibit a simple structure, high catalytic activity, consistent scaling relationships for single sites, and low metal content but their practical applications are still limited. Dual single‐atom catalysts (DACs), which feature excellent selectivity, high atomic utilization efficiency, and remarkable stability, are emerging as new frontiers in heterogeneous electrocatalysis. They increase catalytic activity by promoting synergistic effects between metal‐active sites. In this paper, we present a comprehensive overview of the latest developments in dual‐atom catalysts for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). In addition, we explore the differences between homonuclear and heteronuclear configurations, the emergence of single/dual‐site metal catalysts, and the methods currently used for their synthesis. Lastly, this review discusses several perspectives for advancing the development of dual‐atom catalysts for OER and ORR electrocatalysis. [ABSTRACT FROM AUTHOR]

One of the most often utilized hydroperoxides in an array of oxidation strategies is tert‐butyl hydroperoxide (tBuOOH, TBHP). The key reasons for rising utility of TBHP are its low cost, environmental friendliness, high efficiency, and ability to replace hazardous or rare heavy metal oxidants. In this sexennial update, we concisely and critically discussed the applications of TBHP in heterocyclic ring formations starting from 2018 to date. Merits and demerits of its utility, scope of a synthetic organic transformation along with mechanistic logistics are the key features of this review. [ABSTRACT FROM AUTHOR]

This study addresses the critical issue of removing copper(II) ions from water using an eco-friendly approach with natural biomaterials. Alginate, a natural polysaccharide, is employed as the primary adsorption material. The study involves the conversion of alginate into nanoparticles, and a ternary blend is prepared by mixing alginate nanoparticles with carboxymethyl cellulose and polyethylene glycol (AL-NPs/CMC/PEG). The blend's morphological and structural transformations have been comprehensively investigated using techniques such as DLS, FT-IR, XRD, TGA, and SEM. Batch experiments were conducted systematically to investigate crucial parameters, such as contact time (60–300 min), initial copper concentration (62.5 ppm–1000 ppm), solution pH (2–8), and adsorbent dosage (1–5 g). The results obtained are highly encouraging, revealing an impressive 80.9 % efficiency in the removal of copper ions. The acquired experimental data were then subjected to analysis with Langmuir and Freundlich, isotherm, as well as pseudo-first and pseudo-second-order kinetics studies. The outcomes from these isotherm and kinetics models indicated a favorable fit with the Freundlich isotherm, suggesting a strong affinity between the adsorbent and the metal ions. Furthermore, the kinetic studies revealed that the adsorption process closely adheres to pseudo-second-order kinetics, underlining the efficiency and reliability of the adsorption process. From desorption studies, 0.1 M HCl was an extremely effective eluant when compared to HNO 3 and EDTA. It could be reused three time with appreciate efficiency. The research underscores the potential for an environmentally sustainable solution to address the persistent environmental challenge posed by copper ion contamination. [Display omitted] • Impressive 388.45 mg g−1 Cu(II) adsorption capacity. • Exceptional thermal stability for heavy metal removal. • Eco-friendly and cost-effective with efficient desorption. [ABSTRACT FROM AUTHOR]

We have prepared novel potent breast cancer drug molecules from non-toxic and inexpensive method. Column chromatography is not necessary for purification of target molecules. The value of overall atom economy, environmental factor, environmental catalyst and product mass intensity gives additional merits for this synthetic method. Synthesized flexible dimeric imidazolium bromides showed less toxicity and gives excellent anticancer response against normal mammary epithelial cells. Novel dimeric pyridinium bromides showed excellent anticancer response against tested cancer cell lines. In cell cycle, novel flexible dimeric pyridinium bromides showed significant arrest in the G2/M phase by nearly three folds, when compared with control drug. We have studied the targeting epidermal growth factor receptor for all the synthesized flexible amino substituted and methyl substituted dimeric pyridinium bromides. [ABSTRACT FROM AUTHOR]

We have prepared novel potent breast cancer drug molecules from non-toxic and inexpensive method. Column chromatography is not necessary for purification of target molecules. The value of overall atom economy, environmental factor, environmental catalyst and product mass intensity gives additional merits for this synthetic method. Synthesized flexible dimeric imidazolium bromides showed less toxicity and gives excellent anticancer response against normal mammary epithelial cells. Novel dimeric pyridinium bromides showed excellent anticancer response against tested cancer cell lines. In cell cycle, novel flexible dimeric pyridinium bromides showed significant arrest in the G2/M phase by nearly three folds, when compared with control drug. We have studied the targeting epidermal growth factor receptor for all the synthesized flexible amino substituted and methyl substituted dimeric pyridinium bromides. [ABSTRACT FROM AUTHOR]

Water electrolysis is an important alternative technology for large-scale hydrogen production to facilitate the development of green energy technology. As such, many efforts have been devoted over the past three decades to producing novel electrocatalysis with strong electrochemical (EC) performance using inexpensive electrocatalysts. Transition metal oxyhydroxide (OxH)-based electrocatalysts have received substantial interest, and prominent results have been achieved for the hydrogen evolution reaction (HER) under alkaline conditions. Herein, the extensive research focusing on the discussion of OxH-based electrocatalysts is comprehensively highlighted. The general forms of the water-splitting mechanism are described to provide a profound understanding of the mechanism, and their scaling relation activities for OxH electrode materials are given. This paper summarizes the current developments on the EC performance of transition metal OxHs, rare metal OxHs, polymers, and MXene-supported OxH-based electrocatalysts. Additionally, an outline of the suggested HER, OER, and water-splitting processes on transition metal OxH-based electrocatalysts, their primary applications, existing problems, and their EC performance prospects are discussed. Furthermore, this review article discusses the production of energy sources from the proton and electron transfer processes. The highlighted electrocatalysts have received substantial interest to boost the synergetic electrochemical effects to improve the economy of the use of hydrogen, which is one of best ways to fulfill the global energy requirements and address environmental crises. This article also provides useful information regarding the development of OxH electrodes with a hierarchical nanostructure for the water-splitting reaction. Finally, the challenges with the reaction and perspectives for the future development of OxH are elaborated. [ABSTRACT FROM AUTHOR]

[Display omitted] Extreme fossil fuel consumption results in increasing the emanation of carbon dioxide (CO 2) in the atmosphere and fosters ecocrisis. The CO 2 electrocatalytic reduction has together functioned of deteriorating the concentration of greenhouse gas and transforming it into useful products. The research on low-cost, efficient and stable catalysts has gained great attention due to the fundamental CO 2 chemical inertness. Single-atom catalysts (SACs) have a lot of potential in terms of maximal atomic efficiency, CO 2 reduction activity, selectivity, and stability making them good candidates for next-generation catalyst development. In spite of significant attempts to create diverse single-atom active sites, the resulting catalysts' performance remains poor. Fortuitously, SAC activity and selectivity for CO 2 removal can be improved through microenvironment modulation. In the current review, first, the fabrication methods of SACs, characterization technologies and reaction mechanism pathway of CO 2 reduction on SACs are described. Additionally, new developments in the tuning of SACs microenvironment are thoroughly summarized in detail, for enhancing the CO 2 reduction activity and selectivity. Finally, future directions of CO 2 reduction on SACs and other analogous techniques are highlighted by giving perspectives on lasting obstacles of SACs and newfound microenvironment engineering. [ABSTRACT FROM AUTHOR]

Although the first synthesis of benzotriazole was performed in the 19th century still new methods for their preparation have developed. In this micro review authors focus mostly on the various synthetic strategies developed so far to synthesize benzotriazole and its derivatives by different strategies, such as metal‐free, metal‐assisted [3 + 2] cycloaddition reactions, cyclocondensations, flow methods, heterocyclizations, and so forth. This micro review combines recent (2005–2022 till date) information on the strategies used for the synthesis of benzotriazoles. Moreover, a brief overview of the bio applications of the benzotriazole scaffold along with pharmacological activity is also discussed. [ABSTRACT FROM AUTHOR]

Zinc chromite (ZnCr2O4)-based nanoparticles have various exceptional properties that make them suitable for use in a variety of fields, including chemistry, medicine, energy, the environment, industry, and information. In this work, nanocrystalline ZnCr2O4 has been effectively synthesized with a distinct fuel by microwave-assisted solution combustion method. The XRD results reveal a single-phase high pure formation of nanoscale ZnCr2O4. The ZnCr2O4 samples are further characterized by scanning electron microscopy, transmission electron microscope, UV–Vis absorption spectroscopy, and vibrating sample magnetometer. The results reveal that modifying the fuel precursors in the combustion technique played an impact on the particle size, bandgap energy, magnetic properties, and reaction time of the ZnCr2O4 preparation. The average particle size of the various samples ranged from 18.6 to 13.9 nm with various fuels. The significance of this study is the tuning effect of optical and magnetic properties of ZnCr2O4 by using various fuel precursors. [ABSTRACT FROM AUTHOR]

In the present study, a novel cost-effective and efficient configuration of dye-sensitized solar cell (DSSC) with zinc oxide–multi-walled carbon nanotube (ZnO-MWCNT) composite has been constructed. The ZnO nanoparticles are synthesized by using microwave irradiation–assisted route and subsequently grinded with acid-treated MWCNTs at different concentrations. The ZnO/MWCNT nanocomposites along with N719 dye are used as photoanodes while Pt is used as counter electrode to construct DSSC devices. XRD results confirm polycrystalline ZnO nanoparticles, while SEM and TEM analyses reveal the homogeneous formation of the ZnO/MWCNT nanocomposites with 10–20-nm ZnO nanoparticles. EDS results confirm the Zn, O and C presence, while FTIR confirms the ZnO/MWCNT interactions. UV–visible spectral analyses reveal a reduction in the band gap energy with the increase of MWCNT concentrations, whereas PL result implies inhibition of electron–hole pair recombination process. Photovoltaic investigations indicate that the ZnO/MWCNT (0.5) photoanode delivers a high photoconversion efficiency (PCE) of 8.85% which is 3.85 times better than that of bare ZnO (2.32%). The electrochemical impedance study also reveals that the composite electrode shows high catalytic activity and high electron lifetime. The high photoconversion efficiency in terms of pore size, incident photon-to-current conversion efficiency and optical absorption quality has been discussed. [ABSTRACT FROM AUTHOR]

The most recent synthetic methods to produce chromeno[2,3-d]pyrimidine derivatives from 2015 onwards are outlined, and this mini-review is divided into different chapters according to the type of the reaction. [ABSTRACT FROM AUTHOR]

The title compound, C10H10FNO3, also known as [4-((4-fluorophenyl)amino)-4-oxobutanoic acid] (BFAOB), is synthesized efficiently, and its structure is confirmed by the SC-XRD technique, which indicates that two crystallographically different molecules are present in the asymmetric unit. The fluorobenzene ring is oriented at a dihedral angle of 76.09 (9)° and 23.7 (2)° with respect to acetamide moiety in the first and second types of molecule, respectively. A molecular overlay plot is employed to explore the difference between two types of molecules. Strong hydrogen bonding of type N–H...O, O–H...O and comparatively weak hydrogen bonding of type C-H...O stabilize the crystal packing. The titled compound is also characterized by powder XRD. Hirshfeld surface inspection is carried out to explore the non-covalent interactions that are responsible for crystal packing. DFT calculations demonstrate the high stability of BFAOB crystal compound. [ABSTRACT FROM AUTHOR]

Water purification is a critical problem for the development and survival of human society, and now it has become a great challenge for the research community. Therefore, MOFs attracted the great intention owing to the large number of active sites, and tailorable porous composition as a fast-growing branch of coordination chemistry. Moreover, MOF-based photocatalysts have proven to be excellent adsorbents in photocatalysis for wastewater treatment. In current review, we have discussed the various synthesis routes, and historical developments of the MOFs. Additionally, recent developments have been explored in the removal, and degrading hexavalent chromium through MOFs under visible light irradiations. In addition, this review demonstrated the development of sustained and efficient metal-organic materials (MOMs), and their modularity, fine-tuneable, and diverse composition with structural features. In this context, numerous investigations have been explored with their classifications of MOF-based heterostructures including 0D, 1D, 2D, and 3D materials, according to their structural, morphological and nature of the catalyst. Furthermore, we have explored the different parameters to enhance photocatalytic reducing ability of hexavalent chromium (Cr6+). In summary, various challenges and future prospects are explained for further advancements in Cr(VI) reduction through MOFs-based nanocomposites under visible light in aqueous media. [Display omitted] • Recent developments in Cr(VI) reduction over the MOF-based materials are reviewed. • Synthesis routes for MOFs and Cr(VI) reduction mechanism are discussed. • The challenges and opportunities of MOFs for Cr(VI) reduction are provided. [ABSTRACT FROM AUTHOR]

Rice husk, a plentiful agricultural waste, is a natural and environmentally friendly silica reservoir. In this study, a hydrothermal synthesis was employed to produce silica/polypyrrole nanocomposites, with the primary objective of developing corrosion-resistant materials. The nanocomposites are comprehensively characterized using XRD, FTIR, FESEM, and electrochemical studies. The results confirmed the successful formation of a silica/polypyrrole nanocomposite and revealed that the adsorption of polypyrrole molecules onto silica clusters controls the formation of larger silica nanoparticles. Pure silica exhibits spherical particles ranging from 500 to 1 μm. A low concentration of polypyrrole results in nanoparticles with dimensions ranging from 100 to 200 nm, while a higher concentration leads to reduced silica nanoparticles with sizes 10–20 nm. Aggregation of spherical nanoparticles is more prominent in silica/polypyrrole nanocomposites than pure silica nanoparticles. The nanocomposites of silica/polypyrrole, namely SP-1, SP-2, and SP-3, demonstrated significantly higher corrosion resistance (Rct) values of 36613 Ω, 44536 Ω, and 49060 Ω, respectively, in comparison to the pure silica (19540 Ω). The corrosion rates of pure silica, SP-1, SP-2, and SP-3 were determined to be 1.2687 mm/yr, 0.4715 mm/yr, 0.4681 mm/yr, and 0.3042 mm/yr, respectively. Silica exhibits remarkable chemical stability and exceptional corrosion resistance, whereas polypyrrole is a conducting polymer endowed with distinctive electrical characteristics. These constituents can be synergistically combined within a nanocomposite matrix, enhancing corrosion resistance. The synthesized nanocomposite exhibits considerable promise as a corrosion-resistant coating agent, presenting a sustainable remedy for corrosion mitigation in different industrial contexts. [Display omitted] • Hydrothermal synthesis of silica/polypyrrole nanocomposite. • Rice husk biowaste was used as a silica source. • Improved corrosion protection due to synergistic effect of silica/polypyrrole. • A sustainable and cost-effective method for corrosion protection. [ABSTRACT FROM AUTHOR]

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1–QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV–Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6–LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1–QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells. [ABSTRACT FROM AUTHOR]

Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility. [ABSTRACT FROM AUTHOR]

The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (TPDR) and have utilized for rational designing of non-fullerene chromophores (TPD1–TPD6) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that TPD5 had the least ΔE (1.71 eV) with highest maximum absorption (λmax) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of TPD1–TPD6 hinted at credible electron transportation due to the lower values of λe than λh. Furthermore, open circuit voltage (Voc) values showed similar amplitude for all compounds including parent chromophore, except TPD4 and TPD5 compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices. [ABSTRACT FROM AUTHOR]

Titanium di oxide (TiO 2) nanoparticles were prepared by green synthesis method using leaves, seeds, and flower solvent extract of Calotropis gigantean medicinal plant. The X-ray diffraction (XRD) analysis of the prepared TiO 2 nanoparticles shows tetragonal structure of anatase phase TiO 2. The quantum confinement of the TiO 2 particles by the inclusion of active biomolecules was confirmed by optical studies. The polycrystalline nature of the prepared nanoparticles was confirmed by XRD and SAED analysis. The particle size reduction and increase of band gap energy are noted with Calotropis gigantean leaf assisted TiO 2 , while it increases with flower and seed assisted TiO 2. The prepared nanoparticles exhibit the size dependent photocatalytic activity and solar cell fabrication. Calotropis gigantean leaf assisted TiO 2 NPs had the highest photocatalytic activity, completely degrading methylene blue in 60 min with an 96 % of degradation, due to a low recombination rate of photo-generated electrons and holes. The prepared Calotropis gigantean plant assisted TiO 2 nanoparticles boosted the concentration of OH• and O 2 • radicals in the solution, which is beneficial for enhancing the photodegradation rate of organic compounds. Plant derivative based TiO 2 nanoparticles are the best candidates due to simplicity and cost-effectiveness leading to economical and operational advantages in the large-scale synthesis of nanoparticles. • The XRD reveled the anatase Phase for all the green synthesized TiO2 samples. • The leaf assisted TiO2 nanoparticles have a good photocatalytic activity. • There is a blue shift for the L -TiO2 sample in the transmittance spectra. • The higher current density and voltage were obtained from L -TiO2 sample. [ABSTRACT FROM AUTHOR]

[Display omitted] • Advances in MXene-based materials for photo and electrocatalytic NO 3 - are highlighted. • Developments on MXenes for photo and electrocatalytic CO 2 are discussed. • Links between tuneable features of MXenes and their catalytic activities are discussed. • The key challenges and possibilities with MXene-based materials are also explored. Rapid industrialization and urban development release large amounts of toxic pollutants such as nitrate (NO 3 −) and CO 2 , which cause not only environmental issues but also offer reasons of sickness worldwide. Several methods have been devised to purify air and water in the past 2 decades but went futile because of high cost, low-performance, and cause secondary pollutants. Converting NO 3 − and CO 2 photochemically and electrochemically into energy-rich molecules and agro-boosters is an innovative strategy that can help with environmental remediation and meet the world's growing energy needs. However, these approaches require highly active, selective, and long-lasting catalysts. In this context, researchers have studied several smart and multifunctional materials for the reduction of NO 3 − and CO 2 pollutants into valuable chemicals. Among them, MXenes, a class of 2D materials composed of carbonitrides, carbides, and nitrides of transition metals, have gained attention because of their remarkable physico-chemical, mechanical, and electrochemical properties. However, quantization of MXenes for photo and electrocatalytic NO 3 − and CO 2 , reduction is required, and the lessons learned must be applied to future MXene-based materials. This article focuses primarily on the photocatalytic and electrocatalytic conversion of NO 3 − and CO 2 to value-added products, highlighting MXene-based catalysts, reaction intermediates, links between the tuneable properties of MXenes and their catalytic activities, research hurdles, and future prospects. [ABSTRACT FROM AUTHOR]

The electrocatalytic oxygen reduction process (ORR) is one of the possible methods for producing sustainable energy, but its slow kinetics necessitates the use of inexpensive and efficient catalysts. Herein, Fe 3 O 4 nanoparticles (Fe 3 O 4 NPs) were loaded onto multiwall carbon nanotubes (Fe 3 O 4 @CNTs) using a single-step microwave-assisted strategy. The prepared Fe 3 O 4 @CNTs composite was characterized via multiple analytical techniques, and the results suggested a thin film of Fe 3 O 4 NPs coating on the CNT surface, having a high specific surface area and pore volume. The prepared Fe 3 O 4 @CNTs composite exhibited a positive shift in ORR half-wave potential of 240 and 20 mV with respect to Fe 3 O 4 and 20% Pt/C catalysts, respectively. The improved ORR activity of the Fe 3 O 4 @CNTs composite can be attributed to the synergetic interaction between CNTs and Fe 3 O 4 , which is also supported by theoretical simulations. Furthermore, the Fe 3 O 4 @CNTs composite showed superior cycling stability and remarkable methanol tolerance, proving its applicability as an ORR catalyst at a practical level. This research will aid in the development of microwave-based strategies for producing efficient ORR catalysts. It will also give a basic understanding of the relationships between composition, structure, and activity. [Display omitted] • A microwave-based approach was adopted to prepare Fe 3 O 4 @CNTs nanocomposite. • The structural and surface features of Fe 3 O 4 @CNTs composite was fully characterized. • Fe 3 O 4 @CNTs composite showed better ORR activity, durability and methanol tolerance. • DFT calculations were used to explain Fe 3 O 4 @CNTs' enhanced ORR activity. [ABSTRACT FROM AUTHOR]

Fullerene-free organic chromophores have drawn considerable attention as successful photonic devices for organic solar cells. So, a series of novel non-fullerene-based donor molecules (HBTD2–HBTD9) were fabricated via structural modification of the terminal acceptor groups from HBTR1. In order to achieve the photovoltaic, photophysical, and electronic behavior of fore-said compounds, density functional theory/time-dependent density functional theory (DFT/TD-DFT) based analyses were accomplished at B3LYP functional along with 6-311G(d,p) basis set. The optical and electrical characteristics of the derivatives were compared with HBTR1 architecture. All designed molecules exhibited a lower E HOMO - E LUMO band gap (2.183–4.106 eV) with a red shift in absorbance compared to the reference compound (4.179 eV). All derivatives (HBTD2–HBTD9), except HBTD3 , showed a greater exciton dissociation rate due to low binding energy (E b = −0.337 to 1.400 eV) when compared with HBTR1 (E b = 1.401 eV). Interestingly, HBTD9 manifested to be the prime candidate for non-fullerene organic solar cells (NF–OSCs) owing to the lowest energy band gap, large mobility of charges, and least value of binding energy while holding an excellent redshift value compared to all the designed chromophores. This study revealed that these chromophores would be potential competitors in manufacturing effective optoelectronic materials. • Designing of acridine based donor materials (HBTD2 - HBTD9) from HBTR1 via efficient acceptors. • Study of photovoltaic properties of aforesaid compounds through DFT. • Investigation of opto-electronic properties at B3LYP/6-311G(d,p) functional of DFT. • Efficacy of designed compounds was explored by investigating open circuit voltage. [ABSTRACT FROM AUTHOR]

Making contribution to the development of novel photovoltaic materials for solar cell applications, we rationally developed six novel vinylbenzene based planar donor-π-acceptor (D-π-A) compounds. Optoelectronic properties of developed molecules are determined using frontier molecular orbital (FMO), UV–Visible, density of state (DOS), transition density matrix (TDM) heat map, open circuit voltage (Voc), binding energies (E b), reorganization energy of electron (λ e), hole (λ h), charge transfer analysis and compared with reference DVB-T-ID. Donor group modifications effectively contributed to augment photovoltaic features in all developed compounds. Developed molecules are found with reduced energy gap (2.566–1.805 eV), broaden absorption wavelength (548.09–800.36 nm) and small transition energy (2.262–1.549 eV) as compared to reference DVB-T-ID values 2.819 eV, 492.84 nm and 2.515 eV respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidate when blended with PC 61 BM film. Optoelectronic features of all developed molecules especially D5 is ascertained eye-catching as compared to DVB-T-ID , hence recommended for future solar cell applications. [Display omitted] • Six vinylbenzene based planar D-π-A photovoltaic compounds are designed by donor group modifications. • The optoelectronic properties were studied in detail using DFT and TDDFT calculations. • FMO, UV–Visible, DOS, ODOS, TDM, Voc, reorganization energy of electron and hole, binding energy and charge transfer analysis are performed. • All vinylbenzene based investigated molecules exhibited remarkable optoelectronic properties. • Investigated molecules are recommended for future solar cell applications. [ABSTRACT FROM AUTHOR]

• Synthesis of novel thiosemicarbazones by using furfural and substituted thiosemicarbazide. • Characterization of novel compounds were done through UV–Vis, IR and NMR spectroscopy. • Natural bonding orbital (NBO) properties indicated the stability of compounds. • Frontier molecular orbital energies and MEPs were calculated. • Exploration of NLO properties were performed. A facile condensation reaction between thiosemicarbazide and furfural was accomplished to synthesize thiosemicarbazone derivatives: TMOH, FMOH, TMEH, FMEH, DCFH and DCMH with good yields as 73%, 70%, 72%,71%, 74% and 74%, respectively. They were characterized by spectroscopic techniques as UV–Vis, FT-IR, 1H and 13CNMR. Furthermore, density functional theory (DFT) analysis was performed by applying M06 level with 6–311G(d,p) basis set for geometry optimization, natural bond orbitals (NBOs), linear and nonlinear optical (NLO) and vibrational analyses. Time-dependent DFT applying M06/6–311G(d,p) level of theory was used for computing frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and UV–Vis analyses. Experimental values of vibrational wave number and λ max values were seen in good correspondence with the DFT-based results. NBO investigation revealed that title compounds were found with prominent hyper-conjugative interactions having stabilization energies as 57.72, 62.66, 59.95, 58.54, 63.59 and 45.6 kcal/mol , respectively, which are probably the main reasons for their stability. The descending order of E gap was found as DCMH > DCFH > TMOH > TMEH > FMEH > FMOH. Therefore, FMOH , exhibiting the smallest energy gap of 4.416 eV , can be regarded as an efficiently polarized structure, possessing a high capacity for electron transfer. MEP analysis describes the involvement of various reaction sites in chemical reactivity, at different portions of spread electronic cloud over the molecule. The decrease in values of 〈 α〉 for title compounds are found as DCFH > DCMH > FMOH > TMOH > FMEH > TMEH. Moreover, β tot values are found with this order DCFH > DCMH > TMOH > TMEH > FMEH > FMOH. It can be seen that DCMH exhibits a larger NLO response with 〈 α〉 and β tot figured as 300.51 and 2614.07 a.u. , respectively. [ABSTRACT FROM AUTHOR]

• A convenient synthesis of the title compounds. • The most active compounds exhibit strong binding affinity in docking. • AchE inhibition much better than standard. • Ethyl 2-(2-(4-methoxybenzylidene)(benzyl)hydrazinyl)thiazole-4-carboxylate may further tested to be used against Alzheimer disease. A series of N -alkylated and N -benzylated thiazole-4-carboxylates (3a-n) were prepared via alkylation/benzylation of ethyl 2-(2-(arylidene)hydrazinyl)thiazole-4-carboxylates (1). The structures of all synthesized thiazoles were established with FT-IR, 1H-, 13C-NMR and HRMS spectroscopic techniques. All synthesized compounds were screened as inhibitors of acetylcholinesterase (AChE), using galanthamine as the standard. The AChE activity results revealed, that the compounds ethyl 2-(2-(4-methoxybenzylidene)(benzyl)hydrazinyl)thiazole-4-carboxylate (3n) and ethyl 2-(2-(4-methylbenzylidene)(decyl)hydrazinyl)thiazole-4-carboxylate (3k) were moderate inhibitor with IC 50 values 9.56 ± 2.76 and 9.92 ± 0.96 µM, (better than the standard). Simulation studies based on virtual screening of AChE inhibition by molecular docking predicted the binding free energies and molecular inhibition of 3f, 3k and 3n compounds (∆G= - 7.73, ∆G= - 7.91 and ∆G= - 8.13) was comparable with galanthamine. These three compounds occupied the same binding cavity as galanthamine, with greater affinity. Furthermore, in silico, all other compounds also exhibited moderate to good AChE inhibition activities. [Display omitted] [ABSTRACT FROM AUTHOR]