Explore the vast range of titles available.

The consequence of unpaired electrons in organic molecules has fascinated and confounded chemists for over a century. The study of open-shell molecules has been rekindled in recent years as new synthetic methods, improved spectroscopic techniques and powerful computational tools have been brought to bear on this field. Nonetheless, it is the intrinsic instability of the biradical species that limits the practicality of this research. Here we report the synthesis and characterization of a molecule based on the diindeno[ b,i ]anthracene framework that exhibits pronounced open-shell character yet possesses remarkable stability. The synthetic route is rapid, efficient and possible on the gram scale. The molecular structure was confirmed through single-crystal X-ray diffraction. From variable-temperature Raman spectroscopy and magnetic susceptibility measurements a thermally accessible triplet excited state was found. Organic field-effect transistor device data show an ambipolar performance with balanced electron and hole mobilities. Our results demonstrate the rational design and synthesis of an air- and temperature-stable biradical compound. Biradical polycyclic hydrocarbons are promising materials for organic spintronic and photovoltaic applications. The efficient and scalable synthesis of a diindenoanthracene derivative that exhibits moderate biradical character, yet is remarkably stable towards oxygen and heat, is now reported. A thermally accessible magnetic triplet state was studied through variable temperature techniques.

Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the adverse environmental effects of anthracene through fungal degradation, focusing on bioremediation approaches using bioinformatics. Toxicity prediction using Pro-Tox 3.0 identified anthracene as a compound of toxicity class 4 with a LD50 of 316 mg/kg. Sequence of manganese peroxidase from Lachnellula suecica and human adrenergic receptor beta 2 were retrieved from NCBI databases. Secondary structure analysis using SOPMA indicated that both manganese peroxidase and adrenergic receptor beta 2 contain significant random coil content (56.57% and 51.57% respectively) followed by alpha-helix and beta-turns. The tertiary structure of both proteins was predicted using the SWISSMODEL tool and molecular docking using Autodock vina revealed strong binding affinities of anthracene with adrenergic receptor beta 2, showing a binding energy of − 6.6 kcal/mol with anthracene confirming the negative impacts on human health. To mitigate the anthracene pollution, further docking indicated Anthracene-2,6-dicarboxylic acid as the most vigorous ligand for manganese peroxidase of L. suecica with a binding energy of − 9.3 kcal/mol, suggesting its potential as a bioremediating agent. Visualization using Discovery Studio elucidated the molecular interactions within the docked complex. Molecular dynamics simulations using the OpenMM engine and AMBER force field confirmed stable enzyme-ligand complexes, highlighting the potential of manganese peroxidase for sustained enzymatic activity against anthracene.

Detergents are indispensable for membrane protein (MP) research, yet innovative designs are needed to meet the diverse requirements of MPs. Herein, anthracene‐bridged detergents (ABDs) are presented, featuring a curved anthracene‐based scaffold with a hydrophobic core and hydrophilic exterior. The modular synthesis of ABDs facilitates a systematic exploration of their structure‐property relationships. Evaluation across representative G protein‐coupled receptors demonstrates superior or comparable stabilization to conventional detergents. Notably, PP‐ABD maintains complete homogeneity of A2AAR after heat shock and exhibits strong potential for electron microscopy applications. This study establishes ABDs as versatile and effective tools for MP research, offering valuable insights into the rational design of next‐generation detergents. Anthracene‐bridged detergents (ABDs) are introduced as facial amphiphiles with a rigid, tunable architecture. Evaluations across representative G protein‐coupled receptors demonstrate that ABDs offer stabilization performance comparable or superior to conventional detergents. Notably, PP‐ABD maintains A2AAR homogeneity after heat stress and supports electron microscopy analysis, highlighting the potential of ABDs in membrane protein research and detergent design.

Phenalenyl — a triangular neutral radical consisting of three adjacent benzene rings — and π -conjugated derivatives based on the same motif, can be viewed as 'open-shell graphene fragments'. This Perspective discusses their electronic-spin structures, the properties that arise from their unpaired electrons, and highlights their potential applications for molecular spin devices. Graphene, a two-dimensional layer of sp 2 -hybridized carbon atoms, can be viewed as a sheet of benzene rings fused together. Three benzene rings can be combined in three different ways, to yield linear anthracene and angular phenanthrene, where the rings share two C–C bonds, and the phenalenyl structure where three C–C bonds are shared between the rings. This third structure contains an uneven number of carbon atoms and, hence, in its neutral state, an uneven number of electrons — that is, it is a radical. All three structures may be viewed as being sections of graphene. Extension of this concept leads to an entire family of phenalenyl derivatives — 'open-shell graphene fragments' — that are of substantial interest from the standpoint of fundamental science as well as in view of their potential applications in materials chemistry, in particular quantum electronic devices. Here we discuss current trends and challenges in this field.

The synthon 3-(anthracen-9-yl)-2-cyanoacryloyl chloride 4 was produced and exploited in the creation of a wide variety of highly reactive heterocyclic compounds, by its interaction with diverse nitrogen nucleophiles. Using spectral and elemental analysis, the structures of each synthesized heterocycles were fully investigated. Ten of the thirteen novel heterocycles showed encouraging efficacy against antibiotic-resistant bacteria (MRSA). Among these, compounds 6 , 7 , 10 , 13b , and 14 demonstrated the highest antibacterial activity, showing inhibition zones near 4 cm. However, molecular docking studies revealed varied binding affinities for Penicillin-Binding Protein 2a (PBP2a), a crucial target in MRSA resistance. Some compounds, such as 7 , 10 , and 14 , displayed higher binding affinities and interaction stability within the PBP2a active site compared to the co-crystallized quinazolinone ligand. In contrast, compounds 6 and 13b exhibited lower docking scores but still showed substantial antimicrobial activity, with 6 showing the lowest MIC (9.7 μg/100 μL) and MBC (78.125 μg/100 μL) values. The docking analysis revealed key interactions, including hydrogen bonding and π-stacking, particularly with residues like Lys 273 , Lys 316 , and Arg 298 , which were identified as interacting with the co-crystallized ligand within the crystal structure of PBP2a . These residues are essential for the enzymatic activity of PBP2a. These findings suggest that the synthesized compounds could serve as promising anti-MRSA agents, highlighting the importance of integrating molecular docking with biological assays to identify effective therapeutic candidates.

Metal−organic frameworks (MOFs) have received extensive attention in adsorption applications owing to their high surface area. However, some MOFs do not perform well as the extraction medium when used under aqueous conditions. The low hydrostability of MOFs limits the practical application of these materials in solid-phase microextraction (SPME). Here, the fabrication of a water resistance SPME fiber coating is introduced based on the crystal violet (CV)-modified HKUST-1 framework on copper (Cu@HKUST-1@CV). The HKUST-1 was prepared by the in situ growth method, followed by post-synthetic modification of HKUST-1 with the CV layer. The preparation of the modified HKUST-1 was characterized by FESEM, XRD, FTIR, and DFT approaches. The prepared SPME coating was successfully employed for the quantification of anthracene (AN), as a model analyte, in water samples. The limit of detection was 0.8 ng mL −1 . The developed method will open up a new door towards searching for promising materials in SPME applications. Graphical abstract

Electron transfer reactions slow down when they become very thermodynamically favorable, a counterintuitive interplay of kinetics and thermodynamics termed the inverted region in Marcus theory. Here we report inverted region behavior for proton-coupled electron transfer (PCET). Photochemical studies of anthracene-phenol-pyridine triads give rate constants for PCET charge recombination that are slower for the more thermodynamically favorable reactions. Photoexcitation forms an anthracene excited state that undergoes PCET to create a charge-separated state. The rate constants for return charge recombination show an inverted dependence on the driving force upon changing pyridine substituents and the solvent. Calculations using vibronically nonadiabatic PCET theory yield rate constants for simultaneous tunneling of the electron and proton that account for the results.

Dispersive liquid–liquid microextraction (DLLME) is an economical, rapid, sensitive, and environmentally friendly miniaturized liquid–liquid extraction format. It has been successfully applied in trace element analysis since 2006 when it was first proposed. This article describes a new dispersive liquid–liquid microextraction method for the determination of trace amounts of Co[sup.2+]. In brief, this method involves the extraction of Co[sup.2+] from the sample to the trichloromethane phase by the dispersive action of methanol after the formation of a complex with a novel 9-(methylaminomethyl)anthracene-Ni(II) phthalocyanine (MAMA Ni(II)Pc 2) as a sensor. The first step in this study was the synthesis and characterisation of the sensor. Later, the proposed method was optimized with respect to various parameters such as extraction and dispersive solvents and their amounts, pH, sensor concentration, and centrifugation time and rate. The calibration graph was linear between 0.40 and 260 µg/L, with an R[sup.2] of 0.9978. The limit of detection and limit of quantification were found to be 0.19 µg/L and 0.46 µg/L, respectively. To evaluate the precision of this method, the analysis of a 50 µg/L Co[sup.2+] solution was carried out. The intra-day and inter-day relative standard deviation values were calculated as 1.7% and 2.4%, respectively (n = 7). The accuracy of the proposed method was investigated by means of a standard addition/recovery test.

The incidence and spatial distribution of polycyclic aromatic hydrocarbons (PAHs) in the Buffalo River Estuary in the Eastern Cape Province of South Africa were assessed in this study. A total of 60 surface water and 19 sediment samples were collected from 5 sites of the estuary over a period of 6 months (December 2015 to May 2016). Extraction of PAHs from the water and sediment samples was achieved by using liquid–liquid and soxhlet extraction methods respectively, followed by column clean up with silica gel and quantification by gas chromatography–flame ionization detection. Individual PAH levels in the water and sediment samples ranged from not detected (ND) to 24.91 μg/L and ND to 7792 μg/kg, respectively. Total concentrations of the PAHs in the water and sediment samples varied as 14.91–206 μg/L and 1107–22,310 μg/kg in that order. Total levels of the contaminants were above the target values in the two matrices and were higher in summer than autumn. Although the noncarcinogenic risk of PAHs estimated in the water column through dermal absorption was very low compared with the target value, the carcinogenic risk determined was high for both adults and children. Similarly, benzo(a)pyrene and dibenzo(a,h)anthracene were found to be of higher carcinogenic and mutagenic risks in the sediments collected from the study area. Diagnostic ratios suggest that the target hydrocarbons are predominantly from pyrolytic sources. It therefore could be inferred that the water body is conspicuously polluted; hence, efforts should be made to control all the activities contributing to such magnitude of pollution at the sites.

Molecules present a versatile platform for quantum information science 1 , 2 and are candidates for sensing and computation applications 3 , 4 . Robust spin-optical interfaces are key to harnessing the quantum resources of materials 5 . To date, carbon-based candidates have been non-luminescent 6 , 7 , which prevents optical readout via emission. Here we report organic molecules showing both efficient luminescence and near-unity generation yield of excited states with spin multiplicity  S > 1. This was achieved by designing an energy resonance between emissive doublet and triplet levels, here on covalently coupled tris(2,4,6-trichlorophenyl) methyl-carbazole radicals and anthracene. We observed that the doublet photoexcitation delocalized onto the linked acene within a few picoseconds and subsequently evolved to a pure high-spin state (quartet for monoradical, quintet for biradical) of mixed radical–triplet character near 1.8 eV. These high-spin states are coherently addressable with microwaves even at 295 K, with optical readout enabled by reverse intersystem crossing to emissive states. Furthermore, for the biradical, on return to the ground state the previously uncorrelated radical spins either side of the anthracene shows strong spin correlation. Our approach simultaneously supports a high efficiency of initialization, spin manipulations and light-based readout at room temperature. The integration of luminescence and high-spin states creates an organic materials platform for emerging quantum technologies. We report organic molecules showing both efficient luminescence and near-unity generation yield of excited states with high spin multiplicity, simultaneously supporting a high efficiency of initialization, spin manipulations and light-based readout at room temperature.