Search Results (79)

Structure–property relationships in imidazolium-based hybrid Sb(III) chlorides provide critical guidance for designing high-performance materials. Three zero-dimensional metal halides, namely, [C₃mmim]₂SbCl₅ (1, [C₃mmim]⁺ = 1-propyl-2,3-dimethylimidazolium), [C₅mmim]₂SbCl₅ (2, [C₅mmim]⁺ = 1-pentyl-2,3-dimethylimidazolium), and [C₅mim]₂SbCl₅ (3, [C₅mim]⁺ = 1-pentyl-3-methylimidazolium), are synthesized by ionothermal methods. These compounds exhibit markedly distinctly photophysical properties at their optimal excitation wavelengths. Structural analyses reveal that elongated alkyl chains in compounds 2 and 3 increase Sb–Sb distances compared to that in 1, effectively isolating [SbCl₅]²⁻ units, suppressing inter-center energy transfer, and reducing non-radiative transitions, thereby enhancing the photoluminescence quantum yield (PLQY). Furthermore, methyl substitution at the C2-position of the imidazolium ring in compounds 1 and 2 induces asymmetric coordination environments around the [SbCl₅]²⁻ emission centers, leading to pronounced structural distortion. This distortion promotes non-radiative decay pathways and diminishes luminescent efficiency. Furthermore, temperature-dependent spectroscopy analysis and fitting of the Huang–Rhys factor (S) reveal significant electron–phonon coupling in compounds 1–3, which effectively promotes the formation of self-trapped excitons (STEs). However, compound 1 exhibits extremely high S, which significantly enhances phonon-mediated non-radiative decay and ultimately reduces its PLQY. Overall, compound 3 has the highest PLQYs. Full article

The objective of the study was to develop and validate a ground-based method using a depth image sensor equipped with depth, visible red, green, blue (RGB), and near-infrared bands to measure the leaf area index (LAI) based on the relative illuminance of foliage only. The method was applied in a Itajii chinkapin (Castanopsis sieboldii (Makino) Hatus. ex T.Yamaz. & Mashiba )forest in Aichi Prefecture, Japan, and validated by comparing estimates with conventional methods (LAI-2200 and fisheye photography). To apply the 5-band sensor to actual forests, a methodology is proposed for matching the color camera and near-infrared camera in units of pixels, along with a method for widening the exposure range through multi-step camera exposure. Based on these advancements, the RGB color band, near-infrared band, and depth band are converted into several physical properties. Employing these properties, each pixel of the canopy image is classified into upper foliage, lower foliage, sky, and non-assimilated parts (stems and branches). Subsequently, the LAI is calculated using the gap-fraction method, which is based on the relative illuminance of the foliage. In comparison with existing indirect LAI estimations, this technique enabled the distinction between upper and lower canopy layers and the exclusion of non-assimilated parts. The findings indicate that the plant area index (PAI) ranged from 2.23 to 3.68 m² m⁻², representing an increase from 33% to 34% compared to the LAI calculated after excluding non-assimilating parts. The findings of this study underscore the necessity of distinguishing non-assimilated components in the estimation of LAI. The PAI estimates derived from the depth image sensor exhibited moderate to strong agreement with the LAI-2200, contingent upon canopy rings (R² = 0.48–0.98), thereby substantiating the reliability of the system’s performance. The developed approaches also permit the evaluation of the distributions of leaves and branches at various heights from the ground surface to the top of the canopy. The novel LAI measurement method developed in this study has the potential to provide precise, reliable foundational data to support research in ecology and hydrology related to complex tree structures. Full article

Silicon–lithium clusters are promising candidates for hydrogen storage due to their lightweight composition, high gravimetric capacities, and favorable non-covalent binding characteristics. In this study, we employ density functional theory (DFT), global optimization (AUTOMATON and Kick–MEP), and Born–Oppenheimer molecular dynamics (BOMD) simulations to evaluate the structural stability and hydrogen storage performance of key Li–Si systems. The exploration of their potential energy surface (PES) reveals that the true global minima of Li₆Si₆ and Li₁₀Si₁₀ differ markedly from those of the earlier Si–Li structures proposed as structural analogs of aromatic hydrocarbons such as benzene and naphthalene. Instead, these clusters adopt compact geometries composed of one or two Si₄ (T_d) units and a Si₂ dimer, all stabilized by surrounding Li atoms. Motivated by the recurrence of the Si₄–T_d motif, we explore oligomers of Li₄Si₄, which can be viewed as electronically transmuted analogues of P₄, confirming the additive H₂ uptake across dimer, trimer, and tetramer assemblies. Within the series of Si–Li clusters evaluated, the Li₁₂Si₅ sandwich complex, featuring a σ-aromatic Si₅¹⁰⁻ ring encapsulated by two Li₆⁵⁺ moieties, achieves the highest hydrogen capacity, adsorbing 34 H₂ molecules with a gravimetric density of 23.45 wt%. Its enhanced performance arises from the high density of accessible Li⁺ adsorption sites and the electronic stabilization afforded by delocalized σ-bonding. BOMD simulations at 300 and 400 K confirm their dynamic stability and reversible storage behavior, while analysis of the interaction regions confirms that hydrogen adsorption proceeds via weak, dispersion-driven physisorption. These findings clarify the structure–property relationships in Si–Li clusters and provide a basis for designing modular, lightweight, and thermally stable hydrogen storage materials. Full article

In this article, we define and study graded 1-absorbing prime ideals and graded weakly 1-absorbing prime ideals in non-commutative graded rings as a new class of graded ideals that lies between graded prime ideals (graded weakly prime ideals) and graded 2-absorbing ideals (graded weakly 2-absorbing ideals). Let G be a group and let R be a non-commutative G-graded ring with nonzero unity. Let P be a proper graded ideal of R. We then say that P is a graded 1-absorbing prime ideal (a graded weakly 1-absorbing prime ideal) of R if, for each nonunit homogeneous element $r,s,t\in R$ with $rRsRt\subseteq P$ ($\left\{0\right\}\ne rRsRt\subseteq P$), either $rs\in P$ or $t\in P$. We present a number of properties and characterizations of these graded ideals. Full article

In this study, a vanadyl phthalocyanine was synthesized and characterized using XRD, FTIR, and XPS, confirming the successful metalation of the phthalocyanine ring. XRD analysis showed the vanadyl phthalocyanine crystallized in the P-1 crystal lattice, with unit cell parameters a = 12.058 Å, b = 12.598 Å, and c = 8.719 Å, and the lattice angels were 96.203°, 94.941°, and 68.204°. FTIR spectroscopy supported the metalation by the disappearance of the N-H stretch of the non-metalated phthalocyanine. The vanadyl phthalocyanine was tested as a heterogenous catalyst for the conversion of fructose into methyl levulinate in H₂SO₄–methanol and HCl–methanol systems. The H₂SO₄–methanol reaction system catalyzed with the vanadyl phthalocyanine, and a zeroth-order rate constant of 1.10 × 10⁻⁶ M/s was observed, which was 1.74 times faster than sulfuric acid alone. The HCl–methanol system showed a zeroth-order of reaction with a rate constant of 2.33 × 10⁻⁶ M/s, which was 1.3 times faster than the HCl–methanol alone. While the HCl–methanol system showed a faster reaction rate, product distribution favored methyl levulinate formation in the H₂SO₄–methanol system. The main products identified were methyl levulinate and hepta-2,4-dienoic acid methyl ester, with a minor amount of hydroxymethylfurfural formed. These results suggest that vanadyl phthalocyanine can be effectively used as a catalyst to increase the rate of fructose conversion to methyl levulinate in either H₂SO₄ or HCl–methanol. Full article

This paper establishes an extended theoretical framework centered on the duality of codes constructed over a special class of non-unital, commutative, local rings of order $p^2$, where p is a prime satisfying $p\equiv 1mod4$ or $p\equiv 3mod4$. The work expands the traditional scope of coding theory by developing and adapting a generalized recursive approach to produce quasi-self-dual and self-dual codes within this algebraic setting. While the method for code generation is rooted in the classical build-up technique, the primary focus is on the duality properties of the resulting codes—especially how these properties manifest under different congruence conditions on p. Computational examples are provided to illustrate the effectiveness of the proposed methods. Full article

In order to properly describe the gravity interactions, including the mass currents, in gravitomagnetism, we construct four Maxwell-type gravitational equations that are shown to be analogs of the Maxwell equations in electromagnetism. Next, exploiting the Maxwell-type gravitational equations, we explicitly predict the mass magnetic fields for both the isolated system of the spinning Moon orbiting the spinning Earth and that of the Sun and solar system planets orbiting the spinning Sun, whose phenomenological values have not been evaluated in the preceding Newtonian gravity formalisms. In gravitomagnetism, we also phenomenologically investigate the mass magnetic general relativity (GR) forces associated with the mass magnetic fields, finding that they are extremely small but non-vanishing compared to the corresponding mass electric Newtonian forces. Moreover, the directions of the mass magnetic GR forces for the solar system planets, except Venus and Uranus, are shown to be anti-parallel to those of their mass electric Newtonian forces. Next, we investigate the mass magnetic dipole moment related to the B ring of Saturn to evaluate ${\overrightarrow{m}}_M\left(Ring\right)=-1.141\times {10}^4{\mathrm{m}}^3{\mathrm{s}}^{-1}\widehat{\omega }$, with $\widehat{\omega }$ being the unit vector along the axis direction of the spinning B ring. The predicted value of ${\overrightarrow{m}}_M\left(Ring\right)$ is shown to be directly related to the Cassini data on the total mass of the rings of Saturn. Full article

Cannabinoid molecules are the family of molecules that bind to the cannabinoid receptors (CB1 and CB2) of the human body and cause changes in numerous biological functions including motor coordination, emotion, and pain reception. Cannabinoids occur either naturally in the Cannabis Sativa plant or can be produced synthetically in the laboratory. The need for accurate analytical methods for analyzing cannabinoid molecules is of considerable current importance due to demands for detecting illegal cannabinoids and for monitoring the manufacture of popular, non-illegal cannabinoid products. Mass spectrometry has been shown to be an optimum technique for identifying cannabinoids. In this work, we perform Higher Collisional Dissociation (HCD) mass spectrometric measurements on an Orbitrap Fusion Tribrid Mass Spectrometer to measure the collision-energy-dependent molecular fragmentation pathways of a group of key cannabinoids and their metabolites (cannabidiol, Δ9-Tetrahydrocannabinol, 11-Hydroxy-Δ9-tetrahydrocannabinol, 11-nor-9-Carboxy-Δ9-tetrahydrocannabinol, cannabidiolic acid, tetrahydrocannabinolic acid), along with two synthetic cannabinoids (JWH-018 and MDMB-FUBINACA). This is the first time that cannabinoid molecules have been studied using energy-resolved HCD methods. We identified a number of common, primary fragmentation pathways, including loss of water, loss of other small neutral molecule units (e.g., butene), and rupture of the central C-C bond that links the aromatic and alkyl ring groups. Quantum chemical calculations are presented to provide insights into preferred protonation sites and to characterize isomerization of protonated open-ring cannabinoids (e.g., [CBDA + H]⁺) into closed-ring analogues (e.g., [THCA + H]⁺). A key result to emerge from our study is that energy-resolved HCD measurements are particularly valuable in identifying isomerization, since the isobaric pairs of molecular ions studied here (e.g., [CBDA + H]⁺ and [THCA + H]⁺) are associated with identical HCD profiles indicating that isomerization of one structure into the other has occurred during the electrospray–mass spectrometry process. This is an important result as it will have general applicability to other tautomeric ions and thus demonstrates the application of energy-resolved HCD as a tool for identifying tautomerization proclivity. Full article

Isoindigo (IID)-based non-fullerene acceptors, known for their broad absorption spectra and high charge carrier mobilities, play a crucial role in organic photovoltaics. In this study, two A−DA’D−A type unfused ring acceptors (URAs), IDC8CP-IC and IDC6CP-IC, were designed and synthesized using cyclopentadithiophene (CPDT) and IID core units, each functionalized with different alkyl chains (2-hexyldecyl and 2-octyldodecyl), through an atom- and step-efficient direct C–H arylation (DACH) method. Both URAs, despite the absence of non-covalent conformation locking between CPDT and IID, demonstrated favorable molecular planarity, broad absorption ranges, low band gaps, and high molar absorption coefficients. Notably, IDC6CP-IC exhibited stronger intermolecular charge transfer and J-aggregation. An organic solar cell (OSC) device based on IDC6CP-IC achieved a power conversion efficiency (PCE) of 3.10%, with a broad photoresponse range extending from 400 to 900 nm. This study highlights the significant impact of alkyl chain engineering on material synthesis, photoelectric properties, and corresponding device performance. Furthermore, DACH is shown to be a promising approach for synthesizing IID-based URAs with near-infrared (NIR) absorption, making it an excellent candidate for bulk heterojunction (BHJ) OSC applications. Full article

The interaction of sodium phytate hydrate C₆H₁₈O₂₄P₆·xNa·yH₂O (phytNa) with Cu(OAc)₂·H₂O and 1,10-phenanthroline (phen) led to the anionic tetranuclear complex [Cu₄(H₂O)₄(phen)₄(phyt)]·2Na⁺·2NH₄⁺·32H₂O (1), the structure of the latter was determined by X-ray diffraction analysis. The phytate 1 is completely deprotonated; six phosphate⁻ fragments (with atoms P1–P6) are characterized by different spatial arrangements relative to the cyclohexane ring (1a5e conformation), which determines two different types of coordination to the complexing agents—P1 and P3, P4, and P6 have monodentate, while P2 and P5 are bidentately bound to Cu²⁺ cations. The molecular structure of the anion complex is stabilized by a set of strong intramolecular hydrogen bonds involving coordinated water molecules. Aromatic systems of phen ligands chelating copper ions participate in strong intramolecular and intermolecular π-π interactions, further contributing to their association. At the supramolecular level, endless stacks are formed, in the voids of which sodium and ammonium cations and water molecules are present. The stability of 1 in the presence of human serum albumin (HSA) was investigated using Electron Paramagnetic Resonance (EPR) spectroscopy. Continuous wave (CW) EPR spectra in water/glycerol frozen solution clearly indicate a presence of an exchange-coupled Cu(II)-Cu(II) dimeric unit, as well as a Cu(II) monomer-like signal arising from spins sufficiently distant from each other, with comparable contributions of two types of signals. In the presence of albumin at a 1:1 ratio (1 to albumin), the EPR spectrum changes significantly, primarily due to the reduced contribution of the S = 1 fraction showing dipole–dipole splitting. The biological activity of 1 in vitro against the non-pathogenic (model for Mycobacterium tuberculosis) strain of Mycolicibacterium smegmatis is comparable to the first-line drug for tuberculosis treatment, rifampicin. Full article

We propose herein a metamaterial (MM) dual-band THz sensor for various biomedical sensing applications. An MM is a material engineered to have a particular property that is rarely observed in naturally occurring materials with an aperiodic subwavelength arrangement. MM properties across a wide range of frequencies, like high sensitivity and quality factors, remain challenging to obtain. MM-based sensors are useful for the in vitro, non-destructive testing (NDT) of samples. The challenge lies in designing a narrow band resonator such that higher sensitivities can be achieved, which in turn allow for the sensing of ultra-low quantities. We propose a compact structure, consisting of a basic single-square split ring resonator (SRR) with an integrated inverted Z-shaped unit cell. The projected structure provides dual-band frequencies resonating at 0.75 THz and 1.01 THz with unity absorption at resonant peaks. The proposed structure exhibits a narrow bandwidth of 0.022 THz and 0.036 THz at resonances. The resonant frequency exhibits a shift in response to variations in the refractive index of the surrounding medium. This enables the detection of various biomolecules, including cancer cells, glucose, HIV-1, and M13 viruses. The refractive index varies between 1.35 and 1.40. Furthermore, the sensor is characterized by its performance, with an average sensitivity of 2.075 THz and a quality factor of 24.35, making it suitable for various biomedical sensing applications. Full article

In this work, the first review paper about bis-iridoids was presented. In particular, their detailed occurrence, chemophenetic evaluation and biological activities were reported. To the best of our knowledge, two hundred and eighty-eight bis-iridoids have been evidenced so far, bearing different structural features, with the link between two seco-iridoids sub-units as the major one. Different types of base structures have been found, with catalpol, loganin, paederosidic acid, olesoide methyl ester, secoxyloganin and loganetin as the major ones. Even bis-irdioids with non-conventional structures like intra-cyclized and non-alkene six rings have been reported. Some of these compounds have been individuated as chemophenetic markers at different levels, such as cantleyoside, laciniatosides, sylvestrosides, GI-3, GI-5, oleonuezhenide, (Z)-aldosecologanin and centauroside. Only one hundred and fifty-nine bis-iridoids have been tested for their biological effects, including enzymatic, antioxidant, antimicrobial, antitumoral and anti-inflammatory. Sylvestroside I was the compound with the highest number of biological tests, whereas cantleyoside was the compound with the highest number of specific biological tests. Bis-iridoids have not always shown activity, and when active, their effectiveness values have been both higher and lower than the positive controls, if present. All these aspects have been deeply discussed in this paper, which also shows some critical issues and even suggests possible arguments for future research, since there is still a lot unknown about bis-iridoids. Full article

The ring rot of potato caused by the bacterial pathogen Clavibacter sepedonicus is a quarantine disease posing a threat to the potato industry worldwide. The sensitive and selective detection of C. sepedonicus is of a high importance for its effective control. Here, the detection system is reported to determine viable bacteria of C. sepedonicus in potato tubers, based on the coupling of CRISPR/Cas13a nuclease with NASBA (Nucleic Acid Sequence Based Amplification)—the method of isothermal amplification of RNA. Detection can be conducted using both instrumental and non-instrumental (visual inspection of test tubes under blue light) modes. When NASBA and Cas13a analyses were carried out in separate test tubes, the limit of detection (LOD) for the system was 1000 copies of purified target 16S rRNA per NASBA reaction or about 24 colony-forming units (CFUs) of C. sepedonicus per 1 g of tuber tissue. The testing can also be conducted in the “one-pot” format (a single test tube), though with lower sensitivity: LOD was 10,000 copies of target RNA or about 100 CFU per 1 g of tuber tissue for both instrumental and visual detection modes. The overall time of NASBA/Cas13a analysis did not exceed 2 h. The developed NASBA/Cas13a detection system has the potential to be employed as a routine test of C. sepedonicus, especially for on-site testing. Full article

Suppose that $R={\mathbb{Z}}_{p^4}\left[u\right]$ with $u^2=p^3\beta$ and $pu=0,$ where p is a prime and $\beta$ is a unit in $R.$ Then, R is a local non-chain ring of order $p^5$ with a unique maximal ideal $J=(p,u)$ and a residue field of order $p.$ A linear code C of length N over R is an R-submodule of $R^N.$ The purpose of this article is to examine MacWilliams identities and generator matrices for linear codes of length N over $R.$ We first prove that when $p\ne 2,$ there are precisely two distinct rings with these properties up to isomorphism. However, for $p=2$, only a single such ring is found. Furthermore, we fully describe the lattice of ideals of R and their orders. We then calculate the generator matrices and MacWilliams relations for the linear codes C over $R,$ illustrated with numerical examples. It is important to address that there are challenges associated with working with linear codes over non-chain rings, as such rings are not principal ideal rings. Full article

Spatial community detection is a method that divides geographic spaces into several sub-regions based on spatial interactions, reflecting the regional spatial structure against the background of human mobility. In recent years, spatial community detection has attracted extensive research in the field of geographic information science. However, mining the community structures and their evolutionary patterns from spatial interaction data remains challenging. Most existing methods for spatial community detection rely on representing spatial interaction networks in Euclidean space, which results in significant distortion when modeling spatial interaction networks; since spatial community detection has no ground truth, this results in the detection and evaluation of communities being difficult. Furthermore, most methods usually ignore the dynamics of these spatial interaction networks, resulting in the dynamic evolution of spatial communities not being discussed in depth. Therefore, this study proposes a framework for community detection and evolutionary analysis for spatial interaction networks. Specifically, we construct a spatial interaction network based on network science theory, where geographic units serve as nodes and interaction relationships serve as edges. In order to fully learn the structural features of the spatial interaction network, we introduce a hyperbolic graph convolution module in the community detection phase to learn the spatial and non-spatial attributes of the spatial interaction network, obtain vector representations of the nodes, and optimize them based on a graph generation model to achieve the final community detection results. Considering the dynamics of spatial interactions, we analyze the evolution of the spatial community over time. Finally, using taxi trajectory data as an example, we conduct relevant experiments within the fifth ring road of Beijing. The empirical results validate the community detection capabilities of the proposed method, which can effectively describe the dynamic spatial structure of cities based on human mobility and provide an effective analytical method for urban spatial planning. Full article