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Carbonyl groups (C=O) play crucial roles in the photophysics and photochemistry of biological systems. O1s x-ray photoelectron spectroscopy allows for targeted investigation of the C=O group, and the coupling between C=O vibration and O1s ionization is reflected in the fine structures. To elucidate its characteristic vibronic features, systematic Franck–Condon simulations were conducted for six common biomolecules, including three purines (xanthine, caffeine, and hypoxanthine) and three pyrimidines (thymine, 5F-uracil, and uracil). The complexity of simulation for these biomolecules lies in accounting for temperature effects and potential tautomeric variations. We combined the time-dependent and time-independent methods to efficiently account for the temperature effects and to provide explicit assignments, respectively. For hypoxanthine, the tautomeric effect was considered by incorporating the Boltzmann population ratios of two tautomers. The simulations demonstrated good agreement with experimental spectra, enabling differentiation of two types of carbonyl oxygens with subtle local structural differences, positioned between two nitrogens (O1) or between one carbon and one nitrogen (O2). The analysis provided insights into the coupling between C=O vibration and O1s ionization, consistently showing an elongation of the C=O bond length (by 0.08–0.09 Å) upon O1s ionization. [ABSTRACT FROM AUTHOR]

Poly(N,N-diethylacrylamide) (PdEA), one of the thermoresponsive polymers, in aqueous solutions has attracted much attention because of its characteristic properties, such as coil-to-globule (CG) transition. We performed two-dimensional infrared spectroscopy and molecular dynamics (MD) simulations to understand the hydration dynamics in the vicinity of the CG transition at the molecular level via vibrational frequency fluctuations of the carbonyl stretching modes in the side chains of PdEA. Furthermore, N,N-diethylpropionamide, a repeating monomer unit of PdEA, is also investigated for comparison. From decays of the frequency–frequency time correlation functions (FFTCFs) of the carbonyl stretching modes, we consider that inhomogeneity of the hydration environments originates from various backbone configurations of PdEA. The degree of the inhomogeneity depends on temperature. Hydration water molecules near the carbonyl groups are influenced by the confinements of the polymers. The restricted reorientation of the embedded water, the local torsions of the backbone, and the rearrangement of the whole structure contribute to the slow spectral diffusion. By performing MD simulations, we calculated the FFTCFs and dynamical quantities, such as fluctuations of the dihedral angles of the backbone and the orientation of the hydration water molecules. The simulated FFTCFs match well with the experimental results, indicating that the retarded water reorientations via the excluded volume effect play an important role in the vibrational frequency fluctuations of the carbonyl stretching mode. It is also found the embedded water molecules are influenced by the local torsions of the backbone structure within the time scales of the spectral diffusion. [ABSTRACT FROM AUTHOR]

Chromones are a class of naturally occurring compounds, renowned for their diverse biological activities with significant relevance in medicine and biochemistry. This study marks the first analysis of rotational spectra of both the chromone monomer and its monohydrate through Fourier transform microwave spectroscopy. The observation of nine mono-substituted 13C isotopologues facilitated a semi-experimental determination of the equilibrium structure of the chromone monomer. In the case of chromone monohydrate, two distinct isomers were identified, each characterized by a combination of O–H⋯O and C–H⋯O hydrogen bonds involving the chromone's carbonyl group. This study further delved into intermolecular non-covalent interactions, employing different theoretical approaches. The relative population ratio of the two identified isomers was estimated to be about 2:1 within the supersonic jet. [ABSTRACT FROM AUTHOR]

In order to prepare highly heat-resistant packaging insulation materials, in this paper, bismaleimide/epoxy resin (BMI/EP55) composites with different contents of BMI were prepared by melt blending BMI into amino tetrafunctional and phenolic epoxy resin (at a ratio of 5:5). The microstructures and thermal and electrical properties of the composites were tested. The electrostatic potential distribution, energy level distribution, and molecular orbitals of BMI were calculated using Gaussian. The results showed that the carbonyl group in BMI is highly electronegative, implying that the carbonyl group has a strong electron trapping ability. The thermal decomposition temperature of the composites gradually increased with the increase of BMI content, and the 20% BMI/EP55 composites had the highest heat-resistance index, along with a glass transition temperature (Tg) of >250 °C. At different test temperatures, with increase in the BMI content, the conductivity of epoxy resin composites showed a tendency to first decrease and then increase, the breakdown field strength showed a tendency to first increase and then decrease, and the dielectric constant was gradually decreased. Two trap centers were present simultaneously in the composites, where the shallow trap energy level is the deepest in 20% BMI/EP composites and the deep trap energy level is the deepest in 10% BMI/EP55 composites. Correspondingly, the 10% BMI/EP55 composite had a slower charge decay rate, while the 20% BMI/EP55 had a faster charge decay rate. In summary, the BMI/EP55 composites with high heat resistance and insulating properties were prepared in this study, which provided ideas for preparing high-temperature packaging insulating materials. [ABSTRACT FROM AUTHOR]

The localized drug action in tumors to overcome the side effects of chemotherapy has become an impetus for the development of photoactivated chemotherapy (PACT). As potential PACT agents, ruthenium(II) polypyridyl complexes have emerged as efficient photocages for anticancer agents. Bioactive molecules possessing functional groups such as nitrile, thioether, pyridine, imidazole, etc. are often directly attached to the primary coordination sphere of Ru(II) polypyridyl complexes for this purpose. Herein, we propose an alternative design strategy to attach potential anticancer agents lacking these functional groups with Ru(II) polypyridyl complexes through a pyridyl linker moiety. The proposition is, however, a thoughtful extrapolation of a serendipitous crossed aldol reaction that took place between the Ru(II)-coordinated 4-Pyridinecarboxaldehyde (4-PyCHO) and acetone, discovered while the Ru(II)-complex [Ru(ttp)(dppz)(4-PyCHO)]2+ {[1]} [ttp = p-tolyl terpyridine, dppz = dipyrido[3,2-a:2′,3′-c]phenazine, 4-PyCHO = 4-Pyridinecarboxaldehyde] was being purified by silica gel column chromatography with acetone/water/saturated aqueous KNO3 solution as the eluent. The resultant pure aldol product [Ru(ttp)(dppz)(4-PyCHAc)]2+ {[1-Ac]} [4-PyCHAc = aldol modified 4-Pyridinecarboxaldehyde, i.e., 4-hydroxy-4-(pyridin-4-yl)butan-2-one)], was unambiguously characterized by a variety of spectroscopic techniques and X-ray crystallography. Furthermore, a 1H NMR study after 470 nm light irradiation and subsequent ESI-MS analysis revealed that 4-PyCHO could be photo-released from [1-Ac] as its in situ generated aldol adduct 4-PyCHAc. Therefore, this finding serves as a proof-of-concept that provides a simpler alternative design strategy for appending cancer-selective agents having carbonyl groups with α-hydrogens to ruthenium(II) polypyridyl complexes and their photorelease for selective and targeted anticancer chemotherapy. [ABSTRACT FROM AUTHOR]

Sustainable separation processes are crucial for industries like chemicals and pharmaceuticals and membrane technology stands out for its low energy consumption. However, membrane fabrication typically involves large amounts of solvents, which are facing tighter scrutiny due to environmental regulations. This work tackles the quest to replace toxic solvents and proposes thymol and its mixtures with other natural components as green solvents. Thymol, despite being solid at room temperature, forms homogeneous liquid solutions with a high-performance polyetherimide, exhibiting behavior analogous to deep eutectic mixtures observed for small molecules. Through spectroscopic, thermal, and rheological analyses, we elucidate the role of hydrogen bonding between carbonyl and hydroxyl groups in these solutions. We utilized the findings for membrane fabrication. Hollow fibers were spun in continuous machines using the green solvent dope solutions. These fibers coated with polyphenols were assessed for air dehumidification, showcasing the successful translation of fundamental investigation into membrane production and application. [ABSTRACT FROM AUTHOR]

BACKGROUND: The supplemental effect of zinc depends not only on adequate intake, but also on how efficiently it is absorbed in the small intestine. In the present study, weak hydrophobic peptides (WHP), strong hydrophobic peptides (SHP), positively charged peptides (PCP) and negatively charged peptides (NCP) were isolated from soybean peptides (SP). The peptide‐Zn complexes (PCP‐Zn, NCP‐Zn, WHP‐Zn, SHP‐Zn and SP‐Zn) were prepared to compare their promotion zinc absorption capacity in the Caco‐2 cells monolayers model. RESULTS: We found that the carboxyl, carbonyl and amino groups in peptide were the primary binding sites of Zn. Compared with zinc sulfate, the peptide‐Zn complexes with different charge and hydrophobic peptides could improve zinc solubility at different pH. NCP‐Zn had a lower Zn‐binding capacity but a higher zinc absorption capacity compared to that of PCP‐Zn in Caco‐2 cells. In addition, the capacity of PCP‐Zn to promote zinc absorption was lower than the control group (SP‐Zn). There were no significant differences in transport rates, retention rates and uptake rates of WHP‐Zn, SHP‐Zn and SP‐Zn. NCP‐Zn could improve the activity of Zn‐related enzymes, and the expression levels of PepT1 and ZnT1 were higher than other peptide‐Zn complexes. CONCLUSION: The promotion zinc absorption capacity of peptide‐Zn complexes was not completely dependent on the Zn‐binding capacity, but also depended on the charge and hydrophobicity of peptides. © 2024 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Microbial biotransformation of argentatin A (1), isoargentatin A (2) and argentatin B (3), the cycloartane- and lanostane-type triterpenoid constituents of guayule (Parthenium argentatum) resin, with Cunninghamella elegans ATCC 9245-A0 afforded eight new metabolites 4–11. These were identified as products formed as a result of: (i) α- and β-hydroxylation at C-7 and C-11; (ii) sequential oxidation of these newly formed alcohols to their corresponding carbonyl analogues; and (iii) rearrangement of the 9(10)-cyclopropane ring. The observed regiospecific hydroxylation reactions are possibly catalyzed by cytochrome P450 enzymes known to be produced by C. elegans. It is interesting that among the biotransformation products 9–11 of argentatin B (3) with a carbonyl group at C-11, only 11 had resulted from the rearrangement of the 9(10)-cyclopropane ring under the conditions used for biotransformation. This constitutes the first report of biotransformation of argentatins by C. elegans. [ABSTRACT FROM AUTHOR]

Aberrant activation of NLRP3 inflammasome is associated with a variety of inflammatory diseases. Advances in understanding the molecular mechanisms of NLRP3 inflammasome have revealed that NEK7 is an essential component for its activation, but the development of drugs specifically targeting NEK7 remains challenging. Here we identify rociletinib (ROC), an anticancer drug in phase III clinical trial with high safety profile, as a highly potent and specific small-molecule antagonists of NEK7. Mechanistically, ROC covalent binds to the cysteine 79 of NEK7 through its reactive α, β-unsaturated carbonyl group, thereby inhibiting the interaction between NLRP3 and NEK7, and the subsequent assembly and activation of NLRP3 inflammasome. Furthermore, ROC alleviates the pathological features of metainflammation on the mouse model of type 2 diabetes (T2D). In summary, our results identify ROC as a covalent inhibitor of NEK7 and demonstrates that targeting NEK7 provides a potential and promising strategy for the treatment of NLRP3 inflammasome-driven T2D. [ABSTRACT FROM AUTHOR]

Hydrogenation of nitro, carbonyl groups, and unsaturated bonds of sulfur‐containing compounds over supported metal catalysts is a green process in the production of building blocks of bioactive natural compounds, drugs, pesticides, and so forth, but it is a challenging task due to the strong coordination and complexation of the lone pair electrons in sulfur atom with active sites in catalyst, leading to dramatically reduced activity. Previous studies emphasize the sulfur‐resistant properties of catalysts in the hydrogenation of industrial feedstocks, but the direct hydrogenation of sulfur‐containing compounds has received limited attention. In this concept, recent advances in the hydrogenation of sulfur‐containing compounds were reviewed, including the strategies to improve the resistance of supported metal catalysts to sulfur poisoning. Finally, we give future perspectives on the development of efficient catalysts for the hydrogenation of sulfur‐containing compounds, and key factors influencing the hydrogen dissociation and migration in the presence of sulfur atoms are highlighted. [ABSTRACT FROM AUTHOR]

The reaction of 7‐phenylbenzo[a]phenazine‐5(7H)‐one (rosindone) with one equivalent of a nitrating mixture (conc. H2SO4/HNO3) produced 6‐nitro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (NROS), as confirmed by 1H NMR spectroscopy. The selectivity of the reaction is assigned to an electronic effect. The attempted sulphonation of rosindone with chlorosulfonic acid produced the chlorinated derivative 6‐chloro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (CLROS), instead but in low yield. The nitro group of NROS was reduced with SnCl2 to produce a blue solid identified as 6‐amino‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (AMROS). The X‐ray crystal structure confirmed the positioning of the amino group α to the carbonyl group. The reaction of rosindone with one equivalent of lithium trimethylsilylacetylide underwent a Michael addition to introduce the nucleophile β to the carbonyl group. The compound 6a‐ethynyl‐6a,7‐dihydrobenzo[a]phenazine‐5(6H)‐one (rac‐ACROS) was identified by an X‐ray crystal structure determination. Coupling of rac‐ACROS under standard Glazer conditions produced the dyad of the compound linked via the two ethynyl subunits. A different N‐phenyl group was readily introduced into the rosindone basic structure by the reaction of methyl 2‐((2‐aminophenyl)amino)benzoate with 2‐hydroxy‐1,4‐naphthoquinone to produce methyl 2‐(5‐oxobenzo[a]phenazine‐7(5H)‐yl)benzoate (MROS). [ABSTRACT FROM AUTHOR]

While ionothermal synthesis using deep eutectic solvents based on the combination of choline chloride and urea derivatives has been widely explored for metal–organic framework (MOF) synthesis, the alternative approach consisting in using urea derivatives on their own as solvents, albeit promising, remains comparatively underemployed. This highlight article aims to review the field of urothermal synthesis, covering the state of the art of this approach and its potential development. The use of e-urea (2-imidazolidinone, ethyleneurea), the most extensively employed species in this context, is detailed, showing its ability to play diverse roles in MOF construction. Beyond its role as solvent and soft regulator of solution acidity, it can be present in the pore or as a ligand, most commonly in a bridging mode with divalent metal cations via coordination of the carbonyl group assisted by hydrogen bonding of the NH moieties, or yield ethylenediamine as a decomposition product incorporated in the MOF. Furthermore, urothermal synthesis has demonstrated potential for the preparation of chiral architectures and their enantio-enrichment. Alternatives to e-urea in pure form or as a hemihydrate are also presented. The combination of e-urea with other organic solvents or the use of co-ligands have been shown to modulate its tendency to act as a bridging ligand, while fully N-alkylated urea derivatives represent appealing solvents. They have low melting point or can even be liquid at room temperature, making them media of choice, prone to ligation to the metal center in a terminal fashion given the absence of hydrogen bonding donor, favoring removal towards activation. The structures of the materials reported under urothermal conditions are described as well as their properties and applications. [ABSTRACT FROM AUTHOR]

This study successfully designed and synthesized two nonfused ring electron acceptors, 412‐6F and 412‐6Cl, modified with fluorine and chlorine substituents, respectively. Single‐crystal analysis revealed that 412‐6F possesses a planar molecular backbone and exhibits pronounced dipole‐dipole interactions between the fluorine atoms on the lateral phenyl groups and the carbonyl oxygen atoms on the end groups. This specific interaction promotes dense end‐group stacking, leading to a reduced interlayer spacing. Improved crystallinity and coherence length are observed in the D18 : 412‐6F blend film. Conversely, 412‐6Cl adopts a more distorted configuration and lacks these interactions. As a result, the organic solar cell (OSC) based on D18 : 412‐6F achieved a remarkable power conversion efficiency of 18.03 %, surpassing the performance of the D18 : 412‐6Cl OSC. This underscores the importance of designing novel acceptors with beneficial intermolecular interactions to enhance OSC efficiency, thus providing a new direction for organic photovoltaic advancement. [ABSTRACT FROM AUTHOR]

This study analyzes the delamination behavior of adhesive joints after exposure to a saline environment for zero, one, and twelve weeks. Delamination was assessed under static and fatigue loading conditions in fracture Modes I and II, with a detailed analysis of fracture surfaces using Scanning Electron Microscopy (SEM) and Backscattered Electron (BSE) detection. The 3D images reveal significant morphological differences in fracture surfaces, showing variations in fatigue lines and the presence of impurities depending on the fracture mode. A probabilistic fatigue life analysis was performed using a Weibull regression model, showing notable changes, especially in Mode I at a high number of cycles. A chemical analysis using EDX and FTIR-ATR complemented the mechanical study, revealing an increase in sodium and chlorine concentrations with prolonged saline exposure. Oxidative degradation was also observed, with carbonyl groups increasing significantly over time, particularly in areas most exposed to the saline mist. [ABSTRACT FROM AUTHOR]

We report here a selective C6‐nitration of benzothiazolones in the presence of iron nitrate as nitro source. A series of novel 6‐nitrobenzothiazolin‐2‐one derivatives were prepared with moderate to excellent yields at room temperature. The method shows good regioselectivity, broad substrate scope and excellent compatibility with functional groups. Further transformations were performed for the reduction of nitro groups, amination of carbonyl groups and alkylation of amine at the 3‐position in the product. [ABSTRACT FROM AUTHOR]

The oxidative cleavage of alkenes is a crucial step in synthesizing key organic molecules featuring carbonyl functional groups prevalent in natural products and pharmaceuticals. We introduce a photochemical method for heterogeneous C=C bond cleavage, employing photo‐catalytically generated [(bTAML)FeIV−O−FeIV(bTAML)]− species (where bTAML stands for biuret‐modified tetraamido macrocyclic ligand) in aqueous environments under gentle conditions. Leveraging the photosensitizing properties of Covalent Organic Frameworks (COFs) and their advantageous morphological traits as films, we enhance the reaction by closely associating the substrate with the catalyst. This study marks the inaugural demonstration of Fe2IV‐μ‐oxo radical cation and FeIV=O species facilitating alkene cleavage in water against a backdrop of a hydrophobic COF. Through comprehensive mechanistic studies, including control experiments, we confirm that these two high‐valent iron oxo species collaborate to cleave alkenes, forming an intermediate epoxide. Our approach yields moderate to high success across various alkenes, displaying diverse functional groups (achieving up to 75 % yield) with notable efficiency and selectivity towards aldehyde/ketone products. Moreover, the heterogeneous COF film, immobilizing (Et4N)2[FeIII(Cl)bTAML], exhibits exceptional recyclability, enduring up to four cycles. [ABSTRACT FROM AUTHOR]

Carbon‐carbon bond forming reactions are powerful synthetic tools for constructing organic molecular frameworks. In this study, strongly Lewis acidic bis(pentafluorophenyl)boron enolates were generated from alkynes through oxygen transfer from 2,6‐dibromopyridine N‐oxide using tris(pentafluorophenyl)borane [B(C6F5)3]. Boron enolates were highly reactive owing to the strong Lewis acidity of the boron centers, and thus immediately coupled with alkynes. N‐Ethynylphthalimide reacted as an alkyne with 2,6‐dibromopyridine N‐oxide and B(C6F5)3 to form a semi‐stable bis(pentafluorophenyl)boron enolate through the coordination of the carbonyl group to the boron center. This enolate underwent coupling with another alkyne. [ABSTRACT FROM AUTHOR]

The structures of the title compounds 2-hy­droxy-N′-methyl­acetohydrazide, 1, and 2-hy­droxy-N-methyl­acetohydrazide, 2, both C3H8N2O2, as regioisomers differ in the position of the methyl group relative to the N atoms in 2-hy­droxy-acetohydrazide. In the structure of 1, the 2-hy­droxy-acetohydrazide core [OH—C—C(=O)—NH—NH] is almost planar and the methyl group is rotated relative to this plane. As opposed to 1, in the structure of 2 all non-hydrogen atoms lie in the same plane. The hydroxyl and carbonyl groups in structures 1 and 2 are in trans and cis positions, respectively. The methyl amino group and carbonyl group are in the cis position relative to the C—N bond in structure 1, while the amino group and carbonyl group are in the trans position relative to the C—N bond in stucture 2. In the crystal, mol­ecules of 1 are linked by N—H⋯O and O—H⋯N inter­molecular hydrogen bonds, forming layers parallel to the ab crystallographic plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 55.3%. The contribution of the H⋯O/O⋯H inter­action is somewhat smaller, amounting to 30.8%. In the crystal, as a result of the inter­molecular O—H⋯O hydrogen bonds, mol­ecules of 2 form dimers, which are linked by N—H⋯O hydrogen bonds and a three-dimensional supra­molecular network The major contributors to the Hirshfeld surface are H⋯H (58.5%) and H⋯O/O⋯H contacts (31.7%). [ABSTRACT FROM AUTHOR]

Meerwein-Ponndorf-Verley (MPV) reduction is a highly selective, heterogeneously catalyzed process for the synthesis of alcohols from aldehydes and ketones under relatively mild reaction conditions. The reduction of the carbonyl group involves the transfer of a hydrogen atom from the alcohol, which, acts as a sacrificial reducing agent. Thanks to its simplicity and high variability and applicability, MPV has remained relevant over time. Recently, MPV has even become a cornerstone of basic organic chemistry, playing a key role in several cascade reactions in biomass transformation. Yet, despite extensive research on MPV, important questions are still unanswered, such as the specific role of acid and basic sites in the overall catalytic process. Here, we review advances on MPV made in the last 15 years, focusing on the catalytic materials and their properties and addressing topics ranging from classical metal oxide catalysis to new catalytic systems tested in MPV, including the synthesis of valuable products. This review is divided into four sections, namely the (1) introduction, summarizing the typical features of MPV, (2) classical studies on MPV, highlighting carbonyl group reduction as the conventional approach to synthesizing alcohols, and (3) MPV in biomass transformation, examining new applications of MPV in cascade reactions for biomass conversion into molecular platforms, followed by (4) conclusions and future perspectives on MPV heterogeneous catalysis reduction. Overall, the state of the art on MPV underscores the utility, potential and importance of this reaction not only for classical carbonyl reduction but also for biomass transformation over a wide range of catalytic materials and with various substrates. [ABSTRACT FROM AUTHOR]

3,4-Dichloro-5-hydroxy-2(5H)-furanone and its dibromo analog are highly reactive molecules. Both are members of the 2(5H)-furanone family, which are important as pharmacophores present in drugs and natural products. Compounds possessing the 2(5H)-furanone skeleton isolated from plants and marine organisms exhibit bioactivity against various microorganisms and viruses and can also be used in other medical treatments. The structures of these 3,4-dihalo-2(5H)-furanones cause their high reactivity due to the presence of a carbonyl group on the C2 carbon conjugated with a double bond and a hydroxyl group on the C5 carbon. Two labile halogen atoms on carbons 3 and 4 offer additional possibilities for the introduction of other substituents. These structural features make 3,4-dihalo-5-hydroxy-2(5H)-furanones versatile reactants in chemical synthesis. In this review, we present methods of 3,4-dihalo-5-hydroxy-2(5H)-furanone synthesis, their applications as substrates in various chemical transformations, and examples of their biologically active derivatives. [ABSTRACT FROM AUTHOR]

In the present study, biocomposite materials were created by incorporating biochar (BC) at rates of 1, 2.5, and 5 wt.% into a poly(butylene succinate) (PBSu) matrix using a two-stage melt polycondensation procedure in order to provide understanding of the aging process. The biocomposites in film form were exposed to UV irradiation for 7, 14, and 21 days. Photostability was examined by several methods, such as Fourier transform infrared spectroscopy (FTIR), which proved that new carbonyl and hydroxyl groups were formed during UV exposure. Moreover, Differential Scanning Calorimetry (DSC) measurements were employed to record the apparent UV effect in their crystalline morphology and thermal transitions. According to the molecular weight measurements of composites, it was apparent that by increasing the biochar content, the molecular weight decreased at a slower rate. Tensile strength tests were performed to evaluate the deterioration of their mechanical properties during UV exposure, while Scanning Electron Microscopy (SEM) images illustrated the notable surface alternations. Cracks were formed at higher UV exposure times, to a lesser extent in PBSu/BC composites than in neat PBSu. Furthermore, the mechanism of the thermal degradation of neat PBSu and its biocomposites prior to and upon UV exposure was studied by Pyrolysis–Gas Chromatography/Mass Spectrometry (Py–GC/MS). From all the obtained results it was proved that biochar can be considered as an efficient UV-protective additive to PBSu, capable of mitigating photodegradation. [ABSTRACT FROM AUTHOR]

The use of EtOH as hydrogen donor is remarkably under explored in transfer hydrogenation reactions, even though EtOH represents an appealing hydrogen source. With the cationic ruthenium complex [Ru(PYA)(cymene)]+, 1, containing a N,N‐bidentate amino‐functionalized pyridinium amidate (PYA) ligand as catalyst precursor, we here demonstrate the first example of chemoselective room temperature transfer hydrogenation of the C═C bond in α,β‐unsaturated ketones using EtOH as benign hydrogen source to yield a variety of functionalized ketones. The reaction proceeds under mild conditions with K2CO3 as base and conventiently at room temperature. A broad substrate scope, including various functionalized α,β‐unsaturated carbonyl groups, demonstrates the general applicability of this method. Preliminary mechanistic studies suggest the formation of an alkoxide complex [1]–OEt as an initially formed species, and the requirement for EtOH to induce hydride transfer, suggesting a protic activation of the catalyst. [ABSTRACT FROM AUTHOR]

Ab initio MD studies have been performed on stacked adenine–thymine (A–T) and guanine–cytosine (G–C) nucleobase pairs solvated in water using Born–Oppenheimer molecular dynamics. These two systems have been analyzed using RDF, SDF, angle–distance CDF (combined distribution functions), plane projection analysis, hydrogen bond analysis, and non–covalent interaction (NCI) plots. The stacking property studies have shown that the molecular orientation of the A–T pair is completely opposite to that of the G–C pair though the center of mass distance between the two molecules is similar. The G–C pair shows significantly more stability in water than the A–T system does. RDF analyses show that the –NH– group and carbonyl groups show predominant interaction with water molecules. Water molecules are found to be most in numbers around the cytosine molecule and least around the adenine molecule. Hydrogen bonding studies show that the guanine molecule forms the highest number of hydrogen bonds with water molecules. On the other hand, the hydrogen atom attached to the –NH– group of adenine molecule shows the longest mean H–bond lifetime with water oxygen atoms. NCI interactions calculated through the ab initio method help us to visualize the π-electron stacking and H–bonding between aromatic nucleobases and water molecules. A great shift in bond polarity and interaction intensity in different functional groups is observed for the nucleobases going from individually solvated molecules to paired states. [ABSTRACT FROM AUTHOR]

ABSTRACT 2‐Thioxo‐4‐thiazolidinone which is trivially known as rhodanine is a five‐membered heterocycle, containing a sulfur and nitrogen atom at 1 and 3 positions, respectively. It is a very attractive class of compounds, because derivatization of rhodanine yields a number of molecules having multifarious application in medicinal chemistry and biology. There are many molecules derived from rhodanine which are already being used commercially as drug molecules. So owing to the importance of rhodanine in the field of medicinal chemistry and biology, a comprehensive review familiarizing different derivatives of the parent molecule rhodanine and their syntheses is highly warranted. In this review, we have broadly categorized the reactions of rhodanine as; (a) Knoevenagel condensation through the C‐5 active methylene group with carbonyl compounds, (b) nucleophilic attack on thioxo group at position 2 of rhodanine by aliphatic amines, (c) thioxo to oxo conversion, and (d) all other reactions. So far, to the best of our knowledge, no such literature which accounts for all the different kinds of reactions of rhodanine is reported. Here, we have not only presented the reactions schemes from various literatures, but we have discussed about the advantages and inadequacies of that particular catalytic processes. Moreover, at the end of this article we have given our own critical analysis on these literature reports, based on our understanding and experience. [ABSTRACT FROM AUTHOR]

Long‐chain polyamides (polyethyleneamides) were prepared from polyethylenes bearing in‐chain carbonyl groups (polyethyleneketones) by the oxime formation and successive Beckmann rearrangement. (Diethylamino)sulfur trifluoride (DAST) was utilized as a promoter, which allowed mild conversion of the oxime group in spite of low solubility of the polymers. The polyethyleneamide exhibited different tensile property compared to a commercial HDPE. [ABSTRACT FROM AUTHOR]

Carbon aerogels (CAs) have garnered significant attention due to their multifunctional applications. Biomass waste, abundantly generated by agriculture and industry, serves as a primary carbon source. However, developing a facile, sustainable, and efficient method to produce CAs from biomass waste remains challenging. In this study, a one‐step Zn2+ ion‐glue‐assisted carbonization technique was developed to produce large‐scale, high‐performance CAs. Various biomass materials (wood bits, peanut shells, bamboo bits, and straw waste) were treated in a molten salt system (ZnCl2/KCl) at 300 °C for 2 h to obtain large‐block CAs derived from biomass bits. Zn2+ ions cleave cellulose hydrogen bonds in natural biomass, facilitating the dehydration crosslinking reaction among cellulose, hemicellulose, and lignin, thus reconstructing the entire block structure. The resulting CAs exhibited high porosity (95 %) and low density (0.078 g/cm3). Numerous hydroxyl and carbonyl groups were preserved during the low‐temperature treatment, facilitating chemical modification for diverse applications. For instance, amidoxime functionalized CAs were utilized as filters for selective and highly efficient extraction of U(VI) from wastewater. The adsorption capacity and extraction efficiency reached 801.2 mg/g and 95 % with a flux rate of 6.1×103 L/m2 ⋅ h. [ABSTRACT FROM AUTHOR]

Organic electrode materials are promising to be applied in sodium ion batteries (SIBs) due to their low cost and easily modified molecular structures. Nevertheless, low conductivity and high solubility in electrolytes still limit the development of organic electrodes. In this work, a carboxylate small molecule (BDTTS) based on tetrathiafulvalene is developed as anode material for SIBs. BDTTS has a large rigid π‐conjugated planar structure, which may reduce solubility in the electrolyte, meanwhile facilitating charge transporting. Experimental results and theoretical calculations both support that apart from the four carbonyl groups, the sulfur atoms on tetrathiafulvalene also provide additional active sites during the discharge/charge process. Therefore, the additional active sites can well compensate for the capacity loss caused by the large molecular weight. The as‐synthesized BDTTS electrode renders an excellent capacity of 230 mAh g−1 at a current density of 50 mA g−1 and an excellent long‐life performance of 128 mAh g−1 at 2 C after 500 cycles. This work enriches the study on organic electrodes for high‐performance SIBs and paves the way for further development and utilization of organic electrodes. [ABSTRACT FROM AUTHOR]

A method was developed for the synthesis of first representative of unsymmetrical cage phosphonates containing a carbonyl group on the periphery. New hydrazones were prepared by the reaction of 3-hydroxy-4,8,9,11-tetramethyl-12H-6,12-methanodibenzo[d,g][1,3,2]dioxaphosphocine-2-carbaldehyde-6-oxide with hydrazines and hydrazides (phenylhydrazine, benzohydrazide, nicotinic hydrazide, isonicotinic acid hydrazide). Composition and structure of all the obtained compounds were confirmed by 1H, 13С and 31P NMR, IR spectroscopy, mass spectrometry and X-ray structural analysis. Based on 1D/2D correlation NMR experiments, it was found that the resulting hydrazones exist only as E-isomer. [ABSTRACT FROM AUTHOR]

Electrochemical dehydrogenation of hydroxides plays a crucial role in the formation of high‐valence metal active sites toward 5‐hydroxymethylfurfural oxidation reaction (HMFOR) to produce the value‐added chemical of 2,5‐furandicarboxylic (FDCA). Herein, we construct benzoic acid ligand‐hybridized NiCo(OH)x nanowires (BZ‐NiCo(OH)x) with ample electron‐deficient Ni/Co sites for HMFOR. The robust electron‐withdrawing capability of benzoic acid ligands in BZ‐NiCo(OH)x speeds up the electrochemical activation and dehydrogenation of lattice‐hydroxyl‐groups (M2+−O−H⇌M3+−O), boosting the formation of abundant electron‐deficient and high‐valence Ni/Co sites. DFT calculation reveals that the deintercalation proton is prone to establishing a hydrogen bridge with the carbonyl group in benzoic acid, facilitating the proton transfer. Coupled with the synergistic oxidation of Ni/Co sites on hydroxyl and aldehyde groups, BZ‐NiCo(OH)x delivers a remarkable current density of 111.20 mA cm−2 at 1.4 V for HMFOR, exceeding that of NiCo(OH)x by approximately fourfold. And the FDCA yield and Faraday efficiency are as high as 95.24 % and 95.39 %, respectively. The ligand‐hybridized strategy in this work introduces a novel perspective for designing high‐performance transition metal‐based electrocatalysts for biomass conversion. [ABSTRACT FROM AUTHOR]

A technology for efficient pegylation of Filograstim has been developed with the aim of preparing pegylated Filograstim, a candidate for import substitution of Neulastim in the Russian Federation. The technology is based on the reductive amination reaction of a pegylating reagent of molecular weight 20 kDa bearing a terminal carbonyl group with a protein using cyanoborohydride as reducing agent. Analysis of the chemical kinetics of this process led to selection of the optimal conditions for the synthesis of Pegfilograstim substance and, after multistage chromatographic purification of the monopegylated conjugate, several batches of pegylated Filograstim were obtained. The stability of the resulting batches of drug was confirmed and its identity with Neulastim in terms of specific activity and physicochemical parameters were demonstrated. [ABSTRACT FROM AUTHOR]

A series of novel pyrazoline derivatives 5-13 were synthesized in three steps from isatin, with yields ranging from 40 to 72% over the multistep procedure. The first step included the condensation of isatin with p-aminoacetophenone to afford the corresponding Schiff base 1 in a 75% yield. In the second step, the enolate form of Schiff base 1 was reacted with different aromatic aldehydes (benzaldehyde, pnitrobenzaldehyde, and p-chlorobenzaldehyde) to give the title chalcone derivatives 2-4 in 60-72 yields. In the third step, pyrazoline derivatives 5-13 were synthesized via cycloaddition reactions between compounds 2-4 and hydrazine hydrate, phenyl hydrazine, or p-nitrophenyl hydrazine. The cycloaddition produced the target pyrazoline compounds in 40-72% isolated yields. All prepared compounds were characterized by FT-IR and ¹H NMR spectroscopy. Some of the prepared compounds were tested for antioxidant properties. [ABSTRACT FROM AUTHOR]

Two series of iron oxide nanoparticles with different textural and structural characteristics were synthesized using the sol-gel method. The iron oxide nanoparticles were made with synthetic (Pluronic P123 Amphiphilic Block Copolymer) and natural (gelatin) double templates and single P123 templates. The influences of the addition of the gelatin template on the microstructure, methylene blue degradation, and thermal photocatalyst regeneration were investigated. The Xray Diffraction (XRD) examination revealed the formation of iron-P123-gelatin (iron oxide made with P123 and gelatin templates) and iron-P123 (iron oxide made with only P123 template) with hematite and maghemite phases, where the crystallinity and crystallite size increased due to the presence of gelatin. Fourier Transform Infra Red (FTIR) studies indicated a peak at 500 cm-1, revealing the iron groups in both samples and increased intensity in the hydroxyl and carbonyl groups due to gelatin. Furthermore, the surface area, pore volume, and pore diameter of iron-P123-gelatin exhibited an increment due to gelatin addition. According to the Thermogravimetric Analysis (TGA) and Differential Thermal Analyzer (DTA) data, the sample with gelatin had higher thermal stability and weight loss than that without gelatin. The photodegradation of methylene blue utilizing iron-P123-gelatin reached 91.5%, showing a better performance than that of iron-P123. Finally, iron-P123-gelatin demonstrated a promising photocatalyst thermal regeneration for methylene blue photodegradation for 5 cycles at various temperatures, and it is suggested that 450 °C was the ideal temperature. [ABSTRACT FROM AUTHOR]

A set of six porous copolymers of allyl methacrylate (AllMeth) and divinylbenzene (DVB), containing 5 to 50 wt% of the latter crosslinker, are synthesized by suspension polymerization method in the presence of inert diluents. Obtained polymers have various specific surface areas—those with 20 to 50 wt% of DVB have a high surface area in the range of 410–480 m2/g, depending only slightly on the amount of the aromatic crosslinker. Specific surface area decreases strongly only when DVB content is 15 and 5 wt%. That is the feature that is unusual for crosslinked polymers and indicates the participation of allyl groups in making a novel polymeric network of high porosity. All polymers contain polar carbonyl groups, with an electron pair able to interact with polar sorbates. Polymers are characterized using elemental analysis, FTIR, and their porous structure is characterized by nitrogen adsorption at 77 K. All polymers contain residual allyl groups, which possibly can serve as convenient points for chemical modification, allowing for the future synthesis of specialty polymers (such as ion-exchangers and coordinating resins). [ABSTRACT FROM AUTHOR]

In papain macromolecules irradiated with γ-rays, fragments with terminal primary amino groups were formed, and they appeared in the Fourier transform IR spectra as a broad peak with a maximum at 3440 cm–1 and an intense absorption band centered at 1706 cm–1 due to stretching vibrations of carbonyl groups. The intensity of the absorption bands of radiolysis products increased linearly with the irradiation dose of papain. Along with this, a noticeable weakening of the intensity of the absorption peaks of the peptide bond with radiation dose was observed to indicate radiation-induced degradation of the main chain of papain. [ABSTRACT FROM AUTHOR]

This review introduces the synthetic organic chemical value of α‐bromocarbonyl compounds with tertiary carbons. This α‐bromocarbonyl compound with a tertiary carbon has been used primarily only as a radical initiator in atom transfer radical polymerization (ATRP) reactions. However, with the recent development of photo‐radical reactions (around 2010), research on the use of α‐bromocarbonyl compounds as tertiary alkyl radical precursors became popular (around 2012). As more examples were reported, α‐bromocarbonyl compounds were studied not only as radicals but also for their applications in organometallic and ionic reactions. That is, α‐bromocarbonyl compounds act as nucleophiles as well as electrophiles. The carbonyl group of α‐bromocarbonyl compounds is also attractive because it allows the skeleton to be converted after the reaction, and it is being applied to total synthesis. In our survey until 2022, α‐bromocarbonyl compounds can be used to perform a full range of reactions necessary for organic synthesis, including multi‐component reactions, cross‐coupling, substitution, cyclization, rearrangement, stereospecific reactions, asymmetric reactions. α‐Bromocarbonyl compounds have created a new trend in tertiary alkylation, which until then had limited reaction patterns in organic synthesis. This review focuses on how α‐bromocarbonyl compounds can be used in synthetic organic chemistry. [ABSTRACT FROM AUTHOR]

Novel D‐A1‐A2‐π‐A organic sensitizers (FZ‐sensitizer), utilizing spiro [fluorene‐9,9′‐phenanthren]‐10′‐one and benzo [c][1,2,5]thiadiazole moiety as two auxiliary acceptors, are synthesized and applied in dye‐sensitized solar cells (DSSCs) and hydrogen production. By incorporating a bulky spiro [fluorene‐9,9′‐phenanthrene]‐10′‐one (A1) and benzo[c][1,2,5]thiadiazole (A2) between the donor (D) and π‐bridge moiety, structural modifications inhibit molecular aggregation, while the carbonyl group enhances the capture of Li+ ions, thereby delaying charge recombination. Furthermore, the extended π‐conjugation broadens the light absorption range and enhances the power conversion efficiency (PCE) of FZ‐2 under AM1.5 conditions, achieving up to 5.72%. Co‐sensitization with N719 and FZ‐2 shows PCE of 9.60% under one sun. Under TL84 indoor light conditions, the efficiency is 29.69% at 2500 lux. The superior co‐sensitization performance of N719 and FZ‐2 can be attributed to FZ‐2′s high absorptivity at short wavelengths, compensating for N719′s shortcomings in this range. FZ‐sensitizers also exhibit high efficiency in photocatalytic hydrogen production. The hydrogen production activities of FZ‐2 are 9190 μmol/g (1 hour) and 76582 μmol/g (12 hours) respectively, while those of FZ‐1 are 7430 μmol/g (1 hour) and 64004 μmol/g (12 hours), indicating that FZ‐2 can inject charges into TiO2 more efficiently and utilize them for water splitting. Stability testing of photocatalytic water splitting after 12 hours shows a turnover number (TON) of 4249 for FZ‐1 and 5378 for FZ‐2. [ABSTRACT FROM AUTHOR]

To investigate the impact of hydrogen bonds on the removal mechanism of ether bonds and phenolic hydroxyl groups during the hydrothermal dewatering (HTD) process of lignite, we employed density functional theory at the B3LYP-D3/6–311 G (d, p) level to calculate the removal paths of these functional groups. The results revealed that the ether bonds in lignite underwent conversion to phenol hydroxyl and carbonyl groups through isomerization and rearrangement reactions, respectively. Specifically, the isomerization reaction (IR) exhibited a lower minimum energy barrier (339.09 kJ/mol) compared with the rearrangement reaction (RR) (376.24 kJ/mol). Regarding phenolic hydroxyl groups, paths involving H radicals facilitated removal more effectively than direct dehydroxylation. Upon the formation of hydrogen bonds with lignite and water molecules, the energy barrier of PHR1 decreased by approximately 27.5 kJ/mol. In contrast, the IR energy barrier experienced a slight decrease, whereas the RR increased marginally. Simultaneously, the rearrangement of ether bonds and direct dehydroxylation of phenolic hydroxyl groups became more challenging, indicating that hydrogen bonds render these removal processes more favorable through isomerization and H radical-assisted mechanisms. [ABSTRACT FROM AUTHOR]

Chemical degradation of PET with natural rubber was carried out. The product obtained was characterized by FTIR, and it was found that the intensity of the vibration signal of the carbonyl group (1719 cm−1) depends on the mass of rubber used in the reaction and not on the PET degradation products, reaching an adequate mass ratio of Rubber/PET = 4. The chemical structure of the product obtained was rubber chains with end groups of ethylene terephthalate oligomers. The pasting properties of the banana starch were modified with the resulting product, affecting its gelatinization process and the maximum viscosity value of 5.78 Pa.s to 1.50 Pa.s at a temperature of 25 °C. Starch degraded PET-rubber films have better mechanical properties than starch-only films. Additionally, these films degrade at lower temperatures (491 to 469 °C) than starch-only films. The ability of these films to conduct electrical current increases up to 25.52% with respect to that of the native starch film. SEM morphology of the starch degraded PET-rubber films shows the formation of clusters, which causes the films to present adhesive characteristics, indicating that these films have a high potential for application in the adhesive and paint industry as biodegradable materials. [ABSTRACT FROM AUTHOR]

The formation of inclusion complexes of 2-hydroxypropyl-β-cyclodextrin (HP β-CD) with 2-hydroxychalcone (2HOCH) in solution and solid state was investigated using UV–Visible, fluorescence, Fourier transform-infrared (FT-IR) spectroscopy, powder X-ray diffraction (PXRD), scanning electron microscope (SEM) techniques. The results obtained confirmed that 2HOCH formed the stable inclusion complex with HP β-CD. Moreover, the spectral data and Benesi–Hildebrand plots results indicated that the stoichiometry of the inclusion complex was 1:1. Theoretically, the structure of the inclusion complexes and the physical parameters such as complexation energy, highest occupied molecular orbital–lowest unoccupied molecular orbital, and energy gap were obtained using the DFT/B3LYP/6-311G method. It was found that the complexation energy for orientation B was lower than that for orientation A as evidenced by the theoretical calculations. Moreover, the carbonyl group of molecules was located outside of the cyclodextrin cavity while the hydroxyl group was located inside the cavity. The antioxidant capacity and antibacterial responses of the inclusion complexes and, for comparison, the parent compounds were also carried out. [ABSTRACT FROM AUTHOR]

A collection of ring distorted analogue of Nootkatone including 6 CTD (Complex to Diversity) compounds and 9 SAR (Structure Activity Relationship) compounds were synthesized utilizing the carbonyl group as a starting reaction point. [ABSTRACT FROM AUTHOR]

Despite its considerable potential, oil palm trunk (OPT) remains underutilized, largely owing to the cyclical replanting process that occurs every 25–30 years. This study aimed to address this issue by developing an eco-friendly oriented strand board (OSB) using vascular bundles (VBs) from oil palm, both in binderless form and with the incorporation of natural adhesives made from sucrose and ammonium dihydrogen phosphate (ADP). The VB was extracted from OPT using a pressure cooker and mixed with a sucrose-ADP solution at various ratios. The mixture was then pressed at temperatures of 180°C and 200°C for 10 min to form boards, which were evaluated based on the Japanese Industrial Standard (JIS) A 5908 for particleboards. Binderless OSB was also manufactured without the use of any adhesive components. Fourier-transform infrared (FTIR) spectroscopy was conducted to evaluate the VB and its board. The results indicated that the mechanical properties of the binderless OSB met the JIS A 5908 Type 8 requirements. Furthermore, the addition of sucrose-ADP improved the physical and mechanical properties of the board, with an optimal sucrose-to-ADP ratio of 85:15. The OSB with the best properties met the JIS A 5908 Type 13 requirements. The FTIR results indicated that carbonyl groups, furan rings, and lignin played important roles in the bonding properties of the OSB. In conclusion, this research demonstrated the potential of VBs as a raw material for producing environmentally friendly OSB, both in binderless form and with the use of sucrose-ADP. [ABSTRACT FROM AUTHOR]

Poly(2,6‐dimethyl‐1,4‐phenylene oxide) (PPO) is well‐known to be miscible with polystyrene, but immiscible with styrene copolymers containing polar groups. Certain nitrated‐PPOs (NPPOs) were found to be miscible with copolymers of styrene/acrylonitrile (SANs), copolymers of styrene/maleic anhydride (SMAs), a terpolymer of α‐methylstyrene/styrene/acrylonitrile (α‐MS/S/AN), and a copolymer of o‐ and p‐chlorostyrene (PCS). Also, certain simultaneously nitrated‐ and chlorinated‐PPOs (NCPPOs) were found to be miscible with SANs, SMAs and PCS whereas immiscible with the α‐MS/S/AN. The miscibility was indicated by the presence of a single composition‐dependent glass‐transition temperature for a given blend across the entire range of blend compositions tested. The miscibility of the aforementioned NPPOs and NCPPOs blends with SAN1 and SMA1 is attributed to hydrogen bonding of hydroxy groups of NPPOs and NCPPOs with nitrile groups and carbonyl groups, respectively, based on the literature information. The hydroxy groups were generated during nitration and simultaneous nitration/chlorination of PPO as a result of nucleophilic chain scission. Miscible blends of ‐NPPO/SAN and ‐NPPO/SMA with ABS1 showed a substantially better balance of the following properties than a comparable immiscible‐NPPO/SAN blend and a ‐PPO/SAN blend with ABS1: notched Izod impact strength, tensile properties, heat distortion temperature and gasoline stress‐crack resistance. Highlights: Nitration and simultaneous nitration/chlorination of PPO generated hydroxyl end groups.Certain NPPOs and NCPPOs were miscible with SANs, SMAs and PCS.Miscibility indicated by a single composition dependent Tg for a given blend.Miscibility attributed to hydrogen bonding of respective functional groups.Impact‐modified miscible‐NPPO/SAN blends and ‐NPPO/SMA blends with ABS1 as impact modifier had good key properties. [ABSTRACT FROM AUTHOR]

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Metal halide (MH) scintillators serve as a compelling substitute for traditional scintillators in x-ray detection and imaging due to their low-temperature fabrication process, high light yield and mechanical flexibility. Nevertheless, the spatial resolution and photoluminescence quantum yield (PLQY) of these films are hindered by the agglomeration and uneven distribution of MHs crystal particles during the fabrication process. We introduce a modified fabrication approach for MH scintillator films involving an additional step of ethyl acetate (EA) treatment, resulting in the preparation of a smooth EA-treated (Ph4P)2MnBr4/Polydimethylsiloxane film (Ph4P = Tetraphenylphosphonium). The carbonyl groups within EA interact with elements of the (Ph4P)2MnBr4 microcrystals powder, ensuring uniform dispersion and preventing agglomeration. The EA-treated composite film demonstrates a remarkable PLQY of approximately 95.8% and an impressive spatial resolution of 14 lp mm−1, with enhanced stability under harsh environments. These characteristics ensure its suitability as a high-performance x-ray imaging scintillator. [ABSTRACT FROM AUTHOR]

The dinuclear molecule of the title compound, [Mo2(C9H13)2(CO)6] or [Mo(tBuCp)(CO)3]2 where tBu and Cp are tert-butyl and cyclopentadienyl, is centrosymmetric and is characterized by an Mo—Mo bond length of 3.2323 (3) Å. Imposed by inversion symmetry, the tBuCp and the carbonyl ligands are in a transoid arrangement to each other. In the crystal, intermolecular C—H...O contacts lead to the formation of layers parallel to the bc plane.

Hard carbon (HC) has been widely regarded as the most promising anode material for sodium‐ion batteries (SIBs) due to its decent capacity and low cost. However, the poor initial Coulombic efficiency (ICE) of HC seriously hinders its practical application in SIBs. Herein, pyridinic N‐doped hard carbon polyhedra with easily accessible carbonyl groups and in situ coupled carbon nanotubes are rationally synthesized via a facile pretreated zeolitic imidazolate framework (ZIFs)‐carbonization strategy. The comprehensive ex/in situ techniques combined with theoretical calculations reveal that the synergy of pyridinic‐N and carbonyl groups promoted by the pretreatment and carbonization process would not only optimize the Na+ adsorption energy but also accelerate the desorption of Na+, significantly suppressing the irreversible capacity loss. As a result, the as‐synthesized hard carbon polyhedra as an anode can deliver an unprecedented high ICE of 98% with a large reversible capacity of 389.4 mAh g−1 at 0.03 A g−1. This work may provide an effective strategy for the structural design of HC with high ICE. [ABSTRACT FROM AUTHOR]

This article describes the controlled synthesis and characterization of an olefin‐linked oxazolone scaffold compound containing multifunctional groups, including the carbonyl group, imine, and carbon‐carbon double bond. The reaction of the bisoxazolone with aromatic amines led to the ring‐opening of the bisoxazolone into the corresponding bisdiamide derivatives in a short time (average 10 min), resulting in a high yield (>90 %). The compounds were characterized by FT‐IR, 1H‐NMR, 13C‐NMR, and MS. Besides, screened against Escherichia coli, Staphylococcus aureus, and Candida albicans using ciprofloxacin as a standard. All compounds exhibited significant inhibition potency against E. coli, with a lower potency against S. aureus. Compounds 3 a, 3 b, and 3 d showed more reactivity against E. coli, while compound 3 i has the highest activity against S. aureus (MIC=128 μg/mL). Additionally, the antioxidant activity was performed utilizing DPPH radical scavenging activity. The findings indicated that some compounds possessed moderate antioxidant activity in comparison to ascorbic acid as a control. A molecular docking study demonstrated a positive interaction between synthesized compounds and the bacterial DNA gyrase target (PDB ID: 1KZN) in S. aureus. Subsequently, in silico ADME simulations were conducted for all the synthesized compounds, indicating favorable properties in comparison to the established antibiotic ciprofloxacin. [ABSTRACT FROM AUTHOR]

Current wood identification struggles to differentiate white and red oak (Quercus alba and Quercus rubra) due to highly similar microstructures, as demonstrated by morphological microscope analysis. The present research explores lignin composition as a potential discriminating factor. Here, a rapid and sustainable method for extracting high‐quality lignin from oak samples using acidic γ‐valerolactone (GVL) under mild conditions is described. As‐extracted lignin is thoroughly characterized using various analytical methods, and results reveal a distinct structural difference between the lignin from the two species. White oak lignin possesses a unique “Hibbert ketone” unit detectable by nuclear magnetic resonance spectroscopy (NMR), which is absent in red oak lignin. In addition, infrared spectroscopy differentiates the species based on specific carbonyl groups present in their lignin. These findings suggest that identifying the presence of the Hibbert ketone unit in lignin may offer a highly efficient and reliable method for differentiating white and red oak, opening new avenues for wood identification. [ABSTRACT FROM AUTHOR]