Ring Structure Research Articles

Ferrocenyl Azoles: Versatile N-Containing Heterocycles and their Anticancer Activities.

The medicinal chemistry of ferrocene has gained its momentum after the discovery of biological activities of ferrocifen and ferroquine. These ferrocenyl drugs have been designed by replacing the aromatic moiety of the organic drugs, tamoxifen and chloroquine respectively, with a ferrocenyl unit. The promising biological activities of these ferrocenyl drugs have paved a path to explore the medicinal applications of several ferrocenyl conjugates. In these conjugates, the ferrocenyl moiety has played a vital role in enhancing or imparting the anticancer activity to the molecule. The ferrocenyl conjugates induce the cytotoxicity by generating reactive oxygen species and thereby damaging the DNA. In medicinal chemistry, the five membered nitrogen heterocycles (azoles) play a significant role due to their rigid ring structure and hydrogen bonding ability with the biomolecules. Several potent drug candidates with azole groups have been in use as chemotherapeutics. Considering the importance of ferrocenyl moiety and azole groups, several ferrocenyl azole conjugates have been synthesized and screened for their biological activities. Hence, in the view of a wide scope in the development of potent drugs based on ferrocenyl azole conjugates, herein we present the details of synthesis and the anticancer activities of ferrocenyl compounds bearing azole groups such as imidazole, triazoles, thiazole and isoxazoles.

Ring and Linear Structures of CdTe Clusters

We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard corrections (GGA+U). We optimized the linear and ring isomers for each size to obtain the lowest-energy structures and to understand their growth behavior. The cases of n < 8 for ring-type structures and n = 6 and 9 for linear-type structures were found to be the most favorable. All observed clusters with a linear structure were found to have a small highest-occupied–lowest-unoccupied molecular orbital (HOMO–LUMO) gap. The CdTe clusters with ring structure showed larger values of the HOMO–LUMO gaps than the band gap value for the bulk crystal. Structural and electronic properties like bond length, the HOMO–LUMO gap, binding energy, and electronegativity were analyzed.

State Transitions and Crystalline Structures of Single Polyethylene Rings: MD Simulations.

This study investigates the structural changes of cyclic polyethylene (PE) single chains during cooling through molecular dynamics simulations. The influence of topological constraint on a ring is examined by comparing it with the results of its linear counterpart. A pseudo phase diagram of state transition for PE rings based on length and temperature is constructed, revealing a consistent chain-folding transition during cooling. The shape anisotropy of short crystallized cyclic chains exhibits oscillations with chain length, leading to a more pronounced odd-even effect in single cyclic chains compared with the linear ones. A honeycomb model is proposed to elucidate the odd-even effect of chain folding in crystalline structures of single linear and cyclic chains, and we discuss its potential to predict surface tension. Analyses of the tight folding model and the re-entry modes demonstrate that a cyclic chain possesses a shorter average crystalline stem length and a more compact folded structure than its linear counterpart. The findings highlight the impact of topological change on crystallization and the odd-even effect of chain length, providing valuable insights for understanding polymer crystallization with different topologies.

Prediction of Potential Risk for Flupyradifurone and Its Transformation Products to Hydrobionts.

Flupyradifurone (FPF) is considered the latest generation of neonicotinoid insecticides. Here, we investigated the toxicity and ecological risk of FPF and its aerobic transformation products (TPs) to aquatic species using the method of prediction. We found that FPF exhibited moderate or high toxicity to some aquatic species. The 5% hazardous concentration of FPF was 3.84 μg/L for aquatic organisms. We obtained 91 aerobic TPs for FPF, and almost half of FPF TPs exhibited toxicity to fish or Daphnia. Eleven of the TPs of FPF exhibited a high or moderate risk to aquatic ecosystems. All FPF TPs with high and moderate risks contained a 6-chloropyridine ring structure, indicating that the derivant of a pyridine ring exhibits potential risks to aquatic ecosystems. Our results provide insight into the potential risk of FPF to aquatic ecosystems and could be used to help set criteria to control pollution caused by FPF.

Photo-uncaging Triggers on Self-Blinking to Control Single-Molecule Fluorescence Kinetics for Super-resolution Imaging.

Super-resolution imaging, especially a single-molecule localization approach, has raised a fluorophore engineering revolution chasing sparse single-molecule dark-bright blinking transforms. Yet, it is a challenge to structurally devise fluorophores manipulating the single-molecule blinking kinetics. In this pursuit, we have developed a triggering strategy by innovatively integrating the photoactivatable nitroso-caging strategy into self-blinking sulfonamide to form a nitroso-caged sulfonamide rhodamine (NOSR). Our fluorophore demonstrated controllable self-blinking events upon phototriggered caging unit release. This exceptional blink kinetics improved the super-resolution imaging integrity on microtubules compared to self-blinking analogues. With the aid of paramount single-molecule fluorescence kinetics, we successfully reconstructed the ring structure of nuclear pores and the axial morphology of mitochondrial outer membranes. We foresee that our synthetic approach of photoactivation and self-blinking would facilitate rhodamine devising for super-resolution imaging.

1,3,4-Oxadiazole as an Anticancer Agent

The modern era's fastest-growing disease is cancer, it poses a serious threat to people's lives. For the treatment of various cancers, the FDA has approved a number of medications. However, because of the rise in drug toxicity incidents, there is a continual need for the discovery of novel anti-cancer drugs. Five-membered heterocyclic ring with multifaceted biological action is the 1,3,4-oxadiazole. Their anti-proliferative actions are linked to a number of processes, including the inhibition of kinases, enzymes, and growth factors. Numerous 1,3,4-oxadiazoles have been found to be effective anticancer agents for a variety of cancer cell types. Oxadiazoles may target the NF-kB signalling system to exert their anti-cancer effects, according to certain reports. This study examines the importance of the 1,3,4-oxadiazole ring structure and how it can function as a model for a new anticancer drug. This in-depth analysis focuses on the research on 1,3,4-oxadiazole as a cancer preventative.

A new technique based on the eigenvalue of the curvature tensor for enhancing gravity data

Enhancement of the boundaries of geologic structures is one of the main goals in interpretation of gravity anomalies. A range of different algorithms based on field derivatives has been introduced to solve this problem. Among these algorithms, the curvature gravity gradient tensor and its modifications are widely used in enhancing gravity data. These algorithms, however, have some main limitations such as the estimated edges are not compatible with the actual edges or bringing false information. In this study, I introduce a new technique based on the eigenvalue of the curvature tensor. The robustness of the presented technique is exemplified using model studies and a real-world dataset of the Vredefort dome (South Africa). The model studies show that the proposed filter can provide more accurate results and avoid artifacts in the output map. The real application result shows a good correlation between the edges highlighted by the presented algorithm and ring structures in the dome.

Physical, chemical and morphological evolution of incipient soot obtained from molecular dynamics simulation of acetylene pyrolysis

Incipient soot particles obtained from a series of reactive molecular dynamics simulations were studied to understand the evolution of physical, chemical, and morphological properties of incipient soot. Reactive molecular dynamics simulations of acetylene pyrolysis were performed using ReaxFF potential at 1350, 1500, 1650, and 1800 K. A total of 3324 incipient soot particles were extracted from the simulations at various stages of development. Features such as the number of carbon and hydrogen atoms, number of ring structures, mass, C/H ratio, radius of gyration, surface area, volume, atomic fractal dimension, and density were calculated for each particle. The calculated values of density and C/H ratio matched well with experimental values reported in the literature. Based on the calculated features, the particles were classified in two types: type 1 and type 2 particles. It was found that type 1 particles show significant morphological evolution while type 2 particles undergo chemical restructuring without any significant morphological change. The particle volume was found to be well-correlated with the number of carbon atoms in both type 1 and type 2 particles, whereas surface area was found to be correlated with the number of carbon atoms only for type 1 particles. A correlation matrix comparing the level of correlation between any two features for both type 1 and type 2 particles was created. Finally, based on the calculated statistics, a set of correlations among various physical and morphological parameters of incipient soot was proposed.

Luminescent Tetranuclear Copper(I) and Gold(I) Heterobimetallic Complexes: A Phosphine Acetylide Amidinate Orthogonal Ligand Framework for Selective Complexation.

The synthesis of phosphine acetylide amidinate stabilized copper(I) and gold(I) heterobimetallic complexes was achieved by reacting ligand [{Ph2PC≡CC(NDipp)2}Li(thf)3] (Dipp=2,6-N,N'-diisopropylphenyl) with CuCl and Au(tht))Cl, yielding the eight membered ring [{Ph2PC≡CC(NDipp)2}2Cu2] and the twelve membered ring [{Ph2PC≡CC(NDipp)2}2Au2]. {Ph2PC≡CC(NDipp)2}2Cu2] features a Cu2 unit, which is bridged by two amidinate ligands, served as a metalloligand to synthesize the heterobimetallic CuI/AuI complexes [{(AuX)Ph2PC≡CC(NDipp)2}2Cu2] (X=Cl, C6F5). In these reactions, the central ring structure is retained. In contrast, when the twelve membered ring [{Ph2PC≡CC(NDipp)2}2Au2] was reacted with CuX (X=Cl, Br, I and Mes), the reaction led to the rearrangement of the central ring structure to give [{(AuX)Ph2PC≡CC(NDipp)2}2Cu2] (X=Cl, Br, I and Mes), which feature the same the eight membered Cu2 ring as above. These compounds were also synthesized by a one-pot reaction. The luminescent heterobimetallic complexes were further investigated for their photophysical properties.

Dual characteristics of static stiffness and adjustable bandgap of innovative re-entrant hybrid chiral metamaterials

In this paper, an improved re-entrant metamaterial based on 3D printing was proposed, which exhibits enhanced stiffness and vibration suppression ability compared to the original metamaterial. The proposed metamaterial allows for intentional adjustment of the bandgap by incorporating metal pins of varying sizes or weight into the ring structures. Furthermore, the addition of particle damping inside the rings enhances the design flexibility of the bandgap, enabling customization of the middle and low frequency ranges. Experimental and simulation comparisons are conducted to evaluate the static properties and vibration suppression ability of the metamaterial. The results demonstrate a 172.4 % increase in load-bearing capacity and a significant improvement in vibration suppression of the proposed metamaterial relative to the original configuration. The vibration suppression of the proposed metamaterial can be further enhanced by introducing particle damping into the metal tube, and the vibration suppression frequency can be intentionally adjusted by changing the dosage of particle damping. This research presents a novel approach for the design and optimization of metamaterials.

Action of higher derivations on semiprime rings

Abstract Let m , n {m,n} be the fixed positive integers and let ℛ {\mathcal{R}} be a ring. In 1978, Herstein proved that a 2-torsion free prime ring ℛ {\mathcal{R}} is commutative if there is a nonzero derivation d of R such that [ d ⁢ ( ϱ ) , d ⁢ ( ξ ) ] = 0 {[d(\varrho),d(\xi)]=0} for all ϱ , ξ ∈ R {\varrho,\xi\in R} . In this article, we study the above mentioned classical result for higher derivations and describe the structure of semiprime rings by using the invariance property of prime ideals under higher derivations. Precisely, apart from proving some other important results, we prove the following. Let ( d i ) i ∈ ℕ {(d_{i})_{i\in\mathbb{N}}} and ( g j ) j ∈ ℕ {(g_{j})_{j\in\mathbb{N}}} be two higher derivations of semiprime ring ℛ {\mathcal{R}} such that [ d n ⁢ ( ϱ ) , g m ⁢ ( ξ ) ] ∈ Z ⁢ ( ℛ ) {[d_{n}(\varrho),g_{m}(\xi)]\in Z(\mathcal{R})} for all ϱ , ξ ∈ ℐ {\varrho,\xi\in\mathcal{I}} , where ℐ {\mathcal{I}} is an ideal of ℛ {\mathcal{R}} . Then either ℛ {\mathcal{R}} is commutative or some linear combination of ( d i ) i ∈ ℕ {(d_{i})_{i\in\mathbb{N}}} sends Z ⁢ ( ℛ ) {Z(\mathcal{R})} to zero or some linear combination of ( g j ) j ∈ ℕ {(g_{j})_{j\in\mathbb{N}}} sends Z ⁢ ( ℛ ) {Z(\mathcal{R})} to zero. We enrich our results with examples that show the necessity of their assumptions. Finally, we conclude our paper with a direction for further research.

Fluorescence of Half-Twisted 10-Acyl-1-methyltetrahydrobenzoquinolines.

The steric interference of proximal dialkyl amino and acyl groups at the peri (1,8) positions of naphthalene affects the intramolecular charge transfer fluorescence. Previous studies indicate that acyl and freely rotating dimethyl amino groups twist toward coplanarity with the naphthalene ring in the excited state. The present study examines the effect of constraining the amino group in a ring. The photophysical properties of 2,2-dimethyl-1-(1-methyl-1,2,3,4-tetrahydrobenzo[h]quinolin-10-yl)propan-1-one (4), ethyl 1-methyl-1,2,3,4-tetrahydrobenzo[h]quinoline-10-carboxylate (5), and 1-methyl-1,2,3,4-tetrahydrobenzo[h]quinoline-10-carbaldehyde (6) are compared with the dimethyl amino derivatives 2 and 3. Crystal structures of 4-6 show that the amine ring adopts a chair conformation, where the N-methyl group is axial. Computational results suggest that the pyramidal amino group planarizes and twists together with the acyl toward coplanarity in the excited state. The ring structure does not thwart the formation of a planar intramolecular charge transfer (PICT) state.

A single-axis force sensor based on a 3D-printed elastic ring

Force measurement is indispensable in vast engineering applications but conventional force sensors usually encounter large measurement errors or high costs. To address this problem, we develop a force sensor based on a 3D-printed elastic ring structure, which measures the external force by utilizing the displacement variation of the elastic ring. The nonlinear theory based on the minimum potential energy principle is proposed to describe the nonlinear relationship between the external force and the ring top displacement. The feasibility of the proposed force sensor scheme is validated through FEM simulations and experiments. The range of the force sensor can be adjusted by tuning the geometric parameters and the material parameters of the elastic ring, while the force sensor shows good measurement error at different measurement ranges. This force sensor possesses simple fabrication and low cost, showing good potential for various applications such as industrial automation, mechanical testing, and medical devices.

Theoretical investigation of DMPA-containing carbazole-based hole-transport materials for perovskite solar cells

This study mainly focuses on DFT and TD-DFT modelling and extensive analysis of eight carbazole-based molecules (MM, MPM, MP2.5M, MP2.6M, MP3.5M, MPPM, MP2P2M, and MP3P3M) as Hole Transporting Materials in Perovskite Solar cells. These compounds have in common the arm N3,N3,N6,N6-tetrakis(4-methoxyphenyl)-9H-carbazole-3,6-diamine (M) characterized by its strong ability to carry holes, low cost, and good stability. The molecule MM presents two arms without acceptor core, while other compounds present two arms separated by different acceptor cores: phenyl, biphenyl, pyridine or bipyridine. All under-probe compounds were favored candidates for HTMs in perovskite solar cells due to their excellent HOMO delocalization, reduced hole reorganization energies, lower chemical reactivity, longer radiative lifetimes, and spontaneous solvation processes. Flatness proved beneficial when the core consisted of two cycles, particularly for MP2P2M. The results showed that the HOMO levels were primarily influenced by M fragments in most of the molecules, while the LUMO levels were distributed across both the carbazole units and the cores. All molecules exhibited a more stable LUMO compared to that of Spiro-OMETAD, with MP2P2M showing a notably stable level, resulting in a narrower gap. The study found that, except for MP2P2M, these materials did not interfere with the perovskite layer and effectively filled pores. The incorporation of acceptor core groups improved the conjugation backbone and electronic states, significantly enhancing charge transport properties, particularly in molecules with a double ring structure. Furthermore, adding a pyridine center greatly increased solubility, especially in MP3P3M, suggesting that acceptor core inclusion benefits the solubility of the investigated HTMs. The use of two rings core was shown to enhance light harvesting efficiency, boost photocurrent generation, and improve charge transfer performance, particularly in MP2P2M, which is distinguished by its superior flatness, solubility, and charge transfer properties.

Internal Structure of Incipient Soot from Acetylene Pyrolysis Obtained via Molecular Dynamics Simulations.

A series of reactive molecular dynamics simulations is used to study the internal structure of incipient soot particles obtained from acetylene pyrolysis. The simulations were performed using the ReaxFF potential at four different temperatures. The resulting soot particles are cataloged and analyzed to obtain statistics of their mass, volume, density, C/H ratio, number of cyclic structures, and other features. A total of 3324 incipient soot particles were analyzed in this study. Based on their structural characteristics, the incipient soot particles are classified into two classes, termed type 1 and type 2 incipient soot particles in this work. The radial distribution of density, cyclic (5-, 6-, or 7-member rings) structures, and C/H ratio inside the particles revealed a clear difference in the internal structure between type 1 and type 2 particles. These classes were further found to be well represented by the size of the particles, with smaller particles in type 1 and larger particles in type 2. The radial distributions of ring structures, density, and the C/H ratio indicated the presence of a dense core region in type 2 particles. In contrast, no clear evidence of the presence of a core was found in type 1 particles. In type 2 incipient soot particles, the boundary between the core and shell was found to be around 50-60% of the particle's radius of gyration.

High Energy Pulsed Laser Beam to Produce a Thin Layer of Crystalline Silver without Heating the Deposition Substrate and Its Catalytic Effects

Crystalline silver thin layers were obtained using high-energy pulsed laser ablation without the heating of the deposition substrate. The fluid Plateau–Rayleigh (PRI), Rayleigh–Taylor (RTI), and Richtmyer–Meshkov (RMI) instabilities, as well as the crown splash induced during the pulsed laser deposition (PLD) in the high energy regime, resulting in ring and pearl-shaped structures, offer the benefit of an increased sorption surface. These morphological structures obtained for the silver thin layers make them of interest for catalytic applications. This study addresses both fundamental and applied issues on the morphological structures obtained for the silver thin layers and their catalytic function in organic processes. In this sense, the catalytic action of the thin silver layer was highlighted by modifications of the Reactive Blue 21 dye (C.I.) in an aqueous solution with sodium bicarbonate. Specific investigations and analyses were carried out using electron microscopy and elemental analysis (SEM-EDX), atomic force microscopy (AFM) and profilometry, mass spectrometry, ablation plasma diagnosis, diffractograms (XRD), as well as IR spectroscopy (FTIR). In addition to the experimental investigation and analyses, the simulation of the ionization energy threshold was conducted in COMSOL for complementary evaluation on the involved processes and phenomena.

Upcycling of waste disposable medical masks to high value-added gasoline fuel and surfactants products by sub/supercritical water degradation and partial oxidation

The amount of waste disposable medical masks (DMMs) and the potential environmental risk increased significantly due to the huge demand of disposable medical surgical masks. In this study, two effective and environmentally friendly processes, supercritical water degradation (SCWD) and subcritical water partial oxidation (SubCWPO), were proposed for the upcycling of DMMs. The optimal conditions for the SCWD process (conversion ratio>98 %) were 410 ℃, 15 min, and 1:5 g/mL. The oil products obtained from the SCWD process were mainly small molecule hydrocarbons (C7-C12) with a content of 86 % and could be recycled as fuel feedstock for gasoline. Alkyl radicals in the SCWD reaction formed double bonds and ring structures through hydrogen capture reactions, β-scission, and dehydrogenation reactions, and aromatic hydrocarbons were formed by olefin cyclization and cycloalkane dehydrogenation. The introduction of an oxidant (H2O2) to the reaction system could significantly reduce the reaction temperature and shorten the reaction time. At 350 ℃, 15 min, 1:20 g/mL, V(H2O2): V (H2O) of 1:1, the conversion ratio of the SubCWPO process was 88 %, which was higher than that of the SCWD process at 400 ℃ (71.49 %). Oil products produced from the SubCWPO process were rich in alcohols and esters, which could be used as raw materials for nonionic surfactant of polyol and fatty acid ester. The abundant hydroxyl radical in the SubCWPO system trapped hydrogen atoms on PP and reacted with the resulting alkyl radical to form alkanols, which was oxidized to form acids. The esterification of acids and alkanols formed high level of esters. The SCWD and SubCWPO processes proposed in this study are believed to be promising strategies for DMMs degradation and the recovery of high value-added hydrocarbons.

Six-membered ring-reinforced flexible high-elongation block polyamide as strong and multi-reusable hot melt adhesive

This study presented the synthesis and characterization of polyester block polyamide hot melt adhesives (PPHMAs) with high adhesion strength and toughness. The PPHMAs demonstrated an adhesion strength of 11.04 MPa and toughness of 22.54 MJ·m−3, making them suitable for various substrates such as aluminum, copper, and stainless steel. The polyamide segments synthesized from dimer acid and 2-methyl-1,5-diaminopentane exhibited characteristics of softness and high elongation. Using isophorone diamine as a reinforcing agent introduced a stable six-membered ring structure, which enhanced the polymer's rigidity and strength, thus meeting the requirements for polyamide segments to function as the hard segments in block polymers. A trace amount of Tris (2-aminoethyl) amine provided the cross-linking sites which are similar to those in neuronal structures. The polyester segments, which were synthesized from poly (propylene glycol) diglycidyl ether and sebacic acid, served as the soft segments in the block polymer and were connected to the hard segment via amide bonds. The addition of the polyester segments enhanced the non-covalent molecular interactions within PPHMAs, leading to dynamic crosslinking properties. The adhesive maintained stable adhesion even after six cycles, which showcased its durability. Furthermore, the PPHMAs exhibited notable chemical resistance. It retained over 60 % adhesion strength after exposure to some chemical solvents including artificial seawater, 5 % NaOH solution, 5 % HCl solution, and DMSO for 24 h. These findings offered a novel approach to enhancing the adhesion strength and toughness of conventional thermoplastic hot melt adhesives.

The Lreu_1276 protein from Limosilactobacillus reuteri represents a third family of dihydroneopterin triphosphate pyrophosphohydrolases in bacteria.

The identification of a structurally novel DHNTP pyrophosphohydrolase in L. reuteri provides valuable information in understanding tetrahydrofolate biosynthesis in bacteria that possess lreu_1276 homologs. Interestingly, however, even with the identification of a third family of DHNTP pyrophosphohydrolases, there are still a number of bacteria that do not harbor homologs for any of the three genes while possessing other genes involved in the biosynthesis of the pterin ring structure. This suggests the presence of an unrecognized DHNTP pyrophosphohydrolase gene in bacteria. As humans do not harbor DHNTP pyrophosphohydrolase, the high structural diversity of enzymes responsible for a reaction in tetrahydrofolate biosynthesis may provide an advantage in designing inhibitors targeting a specific group of bacteria in the intestinal microbiota.

Nanosensor Based on the Circular Ring with External Rectangular Ring Structure

This paper presents a novel nanoscale refractive index sensor, which is produced by using a metal–insulator–metal (MIM) waveguide structure coupled with the circular ring with an external rectangular ring (CRERR) structure with the Fano resonance phenomenon. In this study, COMSOL software was used to model and simulate the structure, paired with an analysis of the output spectra to detail the effect of constructional factors on the output Fano curve as measured from a finite element method. After a series of studies, it was shown that an external rectangular ring is the linchpin of the unsymmetrical Fano resonance, while the circular ring’s radius strongly influences the transducer’s capability to achieve a maximum for 3180 nm/RIU sensitivity and a FOM of 54.8. The sensor is capable of achieving sensitivities of 0.495 nm/mgdL−1 and 0.6375 nm/mgdL−1 when detecting the concentration of the electrolyte sodium and potassium ions in human blood and is expected to play an important role in human health monitoring.