Water pollution from phenols remains a critical concern due to their persistence, toxicity, and industrial prevalence. Graphene oxide (GOx), with its functional groups and large surface area, offers strong adsorption potential. Using density functional theory (DFT), reduced density gradient (RDG), and quantitative structure–activity relationship (QSAR), we examined how protonation and substituents influence phenol adsorption. Deprotonated phenolates bind more strongly to GO than neutral species via electrostatics and H-bonding. Substituents alter affinity: halogens enhance it, bulky alkyls hinder it, and nitro groups show electron-withdrawing effects. Bisphenolate A displayed multidentate binding. QSAR models reproduced DFT energies with R2 > 0.99, enabling fast prediction. These results highlight how pH speciation and substituents govern adsorption on GO, guiding the design of efficient water treatment materials.

The problem of toxic pollution of the environment by combustion products of explosives and rocket fuel is becoming increasingly important in the context of intensified military operations. In this study, the toxicity of TNT derivatives, hydrazine-based compounds, and nitroaromatic transformation products related to explosive and rocket fuel contamination was evaluated using the model organisms Tenebrio molitor Linnaeus, 1758 and Opatrum sabulosum (Linnaeus, 1761). We chose hydrazine derivatives, nitroanilines, benzene and naphthalene-based nitro compounds that can persist in the ground, water and atmosphere after explosions or incomplete combustion of rocket fuel. Topical dispersion was used to evaluate exposure of specified doses on the surface of containers containing larvae and imagoes of T. molitor and imagoes of O. sabulosum , followed by lethality counts and LC 50 determination. The results indicate the high sensitivity of T. molitor larvae and imagoes and O. sabulosum imagoes to TNT derivatives, hydrazine compounds, and nitroaromatic contaminants commonly found in explosive-contaminated environments, which confirms the feasibility of introducing ecotoxicological monitoring of military-technological impact zones. The systematic toxicity assessment of these 29 explosive-related compounds provides essential baseline data for environmental risk modeling and ecotoxicological monitoring programs. The data obtained can be used for further modeling of environmental risk and development of bioindicator approaches to detect pollution as a result of military operations, for example, in Ukraine.

In the last 60 years, the broad spectrum of activity of nitroimidazole derivatives against anaerobic bacteria, parasites, and protozoa has permitted their use as the first choice of treatment for many infectious diseases. New compounds are needed to overcome the acquired resistance of bacteria and parasites. This work aimed to investigate 4- and 5-nitroimidazole derivatives in terms of the contribution of the position of the nitro group, along with that of different substituents, on their chemical, structural, and biological properties. Copper (II) coordination compounds with these derivatives were synthesized and characterized by analytical and spectroscopical techniques. Their structural properties and their intra- and intermolecular interactions were analyzed from single crystal X-ray diffraction studies. Theoretical calculations allowed for explaining the lability in solution of the copper (II) coordination compounds with the 4-nitroimidazole derivatives. The potential antimicrobial activity against anaerobic periodontal and opportunistic aerobic bacteria, including E. coli , S. aureus , S. mutans , and P. gingivalis , was evaluated. It is noteworthy that the position of the nitro group in the heterocycle drives their coordination behavior toward the metal ions, the geometry of the copper (II) atom in the complexes, and their stability in solution, thus affecting their biological activity.

Herein, we report a highly efficient synthesis of aliphatic nitro compounds bearing multi-contiguous stereocenters in good yields (up to 72%) with excellent diastereo- and enantio-selectivities (up to 12:1 dr, and >99% ee) by combining copper-catalyzed asymmetric conjugate addition of dialkylzinc reagents to nitroalkenes with iridium-catalyzed asymmetric allylic substitution reaction. Stereodivergent construction of nonadjacent stereocenters (1,3-positions) has been achieved by combining two chiral catalysts with different enantiomers. By first introducing a chiral center at the β-position of the nitro group, highly diastereoselective control has been achieved in iridium-catalyzed allylic substitution reaction of prochiral nitro compounds.

Nitro-functionalized nano-UiO-66/CdTe-QDs ratiometric probe for Sn2+ detection via redox-triggered fluorescence response.

Thermophilic anaerobic digestion enables simultaneous waste activated sludge reduction and metronidazole degradation.

Engineering immobilized microbes with surface-displayed cold-adapted nitroreductase: An efficient strategy for nitrobenzene degradation at low temperature.

Discovery of antileishmanial hits in the 3-nitroimidazo[1,2-a]pyridine series via newly optimized tetrakis(dimethylamino)ethylene (TDAE) methodology at position 2.

An isotopic labeling investigation into the influence of the nitro group on LLM-105 thermal decomposition

Selective reduction of nitroaromatics containing reducible groups is of great significance and has attracted the attention in chemical synthesis. Here, a low-cost and easy to operate H2O/CO2 acidic system combined with non-precious metal iron powder was used to prepare amino aromatics without affecting double or triple bond. Under optimized conditions (1 MPa CO2, 60°C, 2.5 h), the selectivity of 3-aminostyrene reached 99.4% at 99.2% conversion of 3-nitrostyrene. For the reduction of 4-nitrophenylacetylene (4-NPA) to 4-aminophenylacetylene (4-APA), the conversion of 4-NPA reached 99.5%, and the selectivity to 4-APA could reach 90.5% with 0.2 MPa CO2 at 60°C in 8 h. The Fe/H2O/CO2 system is also effective for the one-pot transformation including the reduction and hydration of 4-NPA to 4-aminoacetophenone with a high conversion (95.4%) and selectivity (97.7%). After the reaction is completed, the acidic system will self-neutralize by the release of CO2. The non-precious metal-acidic system is green, low-cost, and high selective for the reduction of nitroaromatics without affecting the easy reducible groups and the hydration of alkyne group.

Electronic interface interaction (EII) plays an important role in regulating the structure-function relationship of metal/oxide heterogeneous catalytic systems. In this work, we prepared Al2O3/Ag inverse oxide/metal catalysts with a facile synthetic method without using any organic ligand. The composites were supported by well-defined silver nanocubes (Ag NCs) and covered by an oxide layer with variable coverage as confirmed by transmission electron microscopy (TEM) and high-sensitivity low-energy ion scattering spectroscopy (HS-LEIS) characterizations. The catalytic performance toward the reduction of 4-nitrophenol (4-NP) in excess NaBH4 obviously enhanced with increasing coverage of alumina overlayer; the composite principally provided more surface adsorption sites for reactants, confirmed by the increasing saturated adsorption capacity toward 4-NP. In comparison with pristine Ag NCs and bulk Al2O3, optimized Al2O3/c-Ag showed superior catalytic performance with about complete conversion of 4-NP within 2 min, keeping high stability for six cycles; the reaction possessed lower apparent activation energy (35.0 kJ/mol), and the corresponding pseudo-first-order kinetic rate constant (2.11 min-1) was about 3.27 times greater than that of Ag NCs (0.65 min-1). In addition, X-ray photoelectron spectroscopy (XPS) characterization indicated that overall Ag 3d peaks shifted to lower binding energy with increasing percentage of oxide layer, indicating an inclination of metal-oxide interface electron transfer, and Ag NCs acted as a charge contributor, thus directly influencing the catalytic performance in such an electron inducing reaction. This report provides a profound understanding of the electronic interaction between metal and nonreducible oxides, helping to construct a more efficient and stable silver-based catalyst for catalytic reduction of aromatic nitro compounds.

A series of novel compounds were synthesized and characterized using appropriate spectroscopic techniques. All synthesized compounds were evaluated for their antibacterial activity against various bacterial pathogens using standard in vitro assays. The results of antibacterial screening revealed that all titled compounds exhibited significant activity against the tested bacterial strains. Notably, compounds SB-4, SB-5, SB-8, and SB-9 demonstrated pronounced antibacterial potency that was comparable to or exceeded that of standard reference antibiotics, suggesting superior therapeutic potential. Structure-activity relationship analysis indicated that the enhanced antibacterial efficacy of these lead compounds could be attributed to the presence of electron-donating groups, particularly the nitro group positioned at the 6th position of the parent molecular scaffold. The electron-donating characteristics of the nitro moiety appeared to favorably influence the compound's interaction with bacterial targets, resulting in improved antimicrobial efficacy. To further elucidate the structural features responsible for the observed biological activity and to optimize the lead compounds, subsequent investigations will involve quantitative structure-activity relationship (QSAR) modeling and molecular docking studies. These computational approaches will provide valuable insights into the binding mechanisms and physicochemical properties that correlate with antibacterial activity, thereby facilitating the rational design and development of more potent antibacterial agents from this chemical series.

Lithium-ion batteries (LIBs) have become a vital part of the world's energy storage solutions over the past decades, mostly in the small electronics and electric vehicle markets. Lithium's high energy density and graphene's superior electronic properties make them a perfect combination for the most common LIBs used today. In recent years, other nanomaterials such as graphyne have emerged as highly promising candidates for innovative electrode designs. To explore this potential, the present study employs density functional theory (DFT) calculations to systematically investigate the structure and electronic properties of 56 unique graphyne compounds, evaluating their suitability as cathode materials for LIBs. A total of eight substituents were considered in this study, namely carbonyl, nitrile, nitro, carboxyl, trichloromethyl, trifluoromethyl, sulfeno, and dimethylamino groups. This study reveals that, among the functional groups analyzed, nitro and carbonyl groups consistently yielded the most significant enhancements in redox potential, achieving values as high as 5.0 V and 2.9 V, respectively. Other substituents did not impact the redox potential when compared to the pristine state with the exception of tetrasubstituted trifluoromethyl graphyne that reached a potential of 2.9 V. Moreover, the study demonstrates that the highest redox potentials in multi-substituted graphyne compounds were associated with locally distributed configurations, highlighting the benefits of controlled substitution within the graphyne framework.

Research on rice husk activated carbon and rice husk activated carbon impregnated with Fe metal catalyst was conducted. Rice husk was carbonized at 400 0C for 2 - 2.5 hours in a furnace, where the time was calculated when the temperature reached 400 0C to obtain rice husk carbon. After the carbonization process, the former rice husk carbon was activated by adding 7% H3PO4 at a ratio of 1: 10. The dried rice husk activated carbon was then heated at 600 0C for 2 - 2.5 hours in a furnace, where the time was calculated when the temperature reached 600 0C. The formed rice husk activated carbon was pulverized, then filtered using a 400-mesh sieve. The rice husk activated carbon was impregnated in a tube and calcined in a furnace for 4 hours at 400 0C, without any gas flow, using Fe (NO3)3.9H2O catalyst. The rice husk activated carbon and impregnated rice husk activated carbon were characterized using FTIR. The impregnated rice husk activated carbon showed absorption in the wavenumber region of 1390–1300 cm-1, indicating the presence of nitro groups, as shown in the absorption regions of 1346.31 cm-1 and 1381.03 cm-1. This indicates the presence of N=O symmetry derived from the Fe (NO3)3 used in the activated carbon impregnation. The adsorption capacity of rice husk activated carbon for Hg metal was 67,13% and that of impregnated rice husk activated carbon was 71,60%

Imaging mitochondrial hydrogen sulfide in multicellular spheroids using a near-infrared iridium(III) complex.

Abstract Organic N-nitro reagents are emerging as efficient nitrating agents in modern organic chemistry. Traditionally, nitration methodologies rely on the use of mixed acids employing harsh reaction conditions. The use of N-nitro compounds offers milder, greener, and more sustainable alternatives. These organic reagents facilitate the introduction of nitro groups into a variety of aromatic and aliphatic substrates with improved regio- and chemoselectivity, as well as excellent functional group tolerance. Their growing utility in pharmaceutical and materials synthesis highlights their significance as valuable tools for sustainable nitration processes. In this review, we have described the organic transformation involving N-nitro reagents.

Following more direct and environmentally friendly synthetic principles, this work demonstrates the successful application of lanthanide carbonates as alkalinity regulator and metal ion sustained‐release source for the synthesis of three series of pure crystalline lanthanide complexes [Ln 2 (μ‐cbc) 4 (cbc) 2 (phen) 2 ] ( CP‐Ln ), [Ln 2 (μ‐ns) 2 (Hns) 2 (phen) 2 (H 2 O) 2 ] ( 5P‐Ln ), and [Ln 2 (μ‐dns) 3 (phen) 2 (H 2 O) 3 ] n ( 35P‐Eu ) (Ln = Eu 3+ , Tb 3+ and Dy 3+ ; Hcbc = cyclobutanecarboxylic acid; H 2 ns = 5‐nitrosalicylic acid; H 2 dns = 3,5‐dinitrosalicylic acid; phen = 1,10‐phenanthroline). All of them were synthesized for the first time and structurally characterized by single‐crystal X‐ray diffraction. This lanthanide carbonate method yielded high‐quality single crystals in situ efficiently, avoiding anion pollution and aligning with green chemistry principles. Apart from the ligand‐sensitized photoluminescence for the lanthanide ions, CP‐Dy exhibited single‐molecule cold white‐light emitter in lightning applications. Furthermore, 5P‐Eu can be used as a potentially exceptional “monochromatic” emitter related to highly pure color for red. Notably, by leveraging the strong electron‐withdrawing effect of the nitro groups to tailor the intra ‐ligand charge transfer state efficiently, 35P‐Eu provided an intense red luminophore with a broad excitation band extending into the visible region. This study not only establishes the lanthanide carbonate method as a robust synthetic strategy but also provides insights into tuning luminescence properties through rational ligand design for potential applications in long‐wavelength excitation sources.

Sustainable adsorptive removal of 2,4-Dinitrophenol from aqueous media via a reusable chitosan-based bionanocomposite sheet embedded with silver nanoparticles.

Parthenin (1) is the phytotoxin present in abundantly available Parthenium hysterophorus L., which is a highly invasive species in many countries. Various Heck analogues of parthenin were prepared by reaction with aryl halides. This method tolerates the wide functionalities present in the aryl iodides, including halides, methyl, trifluoromethyl, hydroxy, methoxy, cyano, carboxylic acid, nitro, and amino groups. Good yields (54–90%) were observed for all the Heck products (3a-3r) of parthenin. All the compounds were evaluated for drug-likeness, ADME attributes, and toxicity assessment, which revealed that only three derivatives (3e, 3f, and 3 l, containing -F, -Cl, and -CN functional groups, respectively, on the substituted aryl ring) met all standards, including Lipinski’s rule & toxicity evaluation. In contrast, the parent compound 1 satisfied only Lipinski’s rule. ADME and toxicity predictions were performed through ADMETlab 3.0 and ProTox, while molecular docking with receptor proteins was conducted using the CB-Dock 2 tool. Molecular docking studies of selected analogues, viz. 3e, 3f, and 3 l against top receptor proteins, namely AP-1 and Cox-2 (−7.4 to −9.9 kcal/mol), found comparable to the reference drug dexamethasone (−7.9 to −10 kcal/mol). Due to their strong binding affinity toward the targeted proteins, the synthesized analogues may serve as promising candidates for the development of anti-diabetic, anti-inflammatory, and antioxidant agents, as they showed noteworthy interaction with the key receptor proteins involved in these pathways.

Nitro compounds, including aliphatic, aromatic, and halogenated structures, are potentially toxic oxidation products formed during water treatment, yet remain poorly characterized beyond a few known species. This study presents two novel analytical methods for nitro compound quantification without the need for compound-specific standards: a batch UV254 photolysis coupled with colorimetry for total nitro, and liquid chromatography with postcolumn photolysis (LC-PCUV) for individual compounds. Both methods rely on photolytic nitrite formation as a proxy for nitro compounds, yielding average molar nitrite yields of 68 ± 17% for aliphatic compounds and 11 ± 11% for aromatic compounds. The methods demonstrated high sensitivity in complex matrices, achieving detection limits down to a few nM nitro-equivalent when combined with solid phase extraction. A proof-of-concept ozonation experiment with model amines and amino acids confirmed the applicability of the methods, providing new insights into γ-aminobutyric acid ozonation. Notably, it is reported here for the first time that over 20% of amine-containing moieties in extracted natural organic matter can be converted to nitro during ozonation. Significant nitro concentrations (140-180 nM) were also detected in wastewater effluents and found to further increase upon ozonation. Together, these methods offer valuable tools to investigate the fate of reactive nitrogen moieties and nitro formation, including (halo)nitroalkanes during oxidative water treatment.