Small Gap Research Articles

Semantically Equivalent Representatives of the Concept “Custom/Adat” in Russian and Kyrgyz Languages

This paper conducts a semantic study of the concept “custom/adat” and its representatives in the Russian and Kyrgyz languages. The conceptual content of the concept “custom/adat” is determined based on the study of relevant articles in explanatory, translated (bilingual), cultural, encyclopedic and other dictionaries. An analysis of Russian and Kyrgyz linguistic units denoting customs, rites, ceremonies and other elements of traditional practice of ethnic groups has been carried out. The study identifies the semantic dominant that organizes the functional-semantic field “custom”; in this regard, some central and peripheral nominees of the concept “custom” are identified and characterized on the basis of the lexicographic, literary, artistic, colloquial and folklore spaces of the two languages ​​being compared. The unity and differences in the linguoethnocultural ideas of native speakers of the Russian and Kyrgyz languages ​​about custom, its types and manifestations are shown, and explicit and implicit types of its nominees are identified. This work fills a small gap in the branches of linguistics that are actively developing in Kyrgyzstan — in cognitive linguistics, ethnolinguistics, linguoculturology, linguistic conceptology and the theory of intercultural communication.

A luminescent binuclear Cu(I) complex constructed by bipyridine, TD-DFT calculation, and its fluorescent sensing properties for VOCs

The design and research of materials with strong luminescence and fluorescence sensing for the detection of volatile organic compounds (VOCs) are of great significance and challenge. Herein, we report a binuclear Cu(I) complex, [Cu2(POP)2(MeCN)2(4,4′-bipy)](PF6)2 (2), which is synthesized rationally through a substitution reaction between complex [Cu(POP)(4-PBO)(MeCN)](PF6) (1) and 4,4′-bipy lignand (POP is bis[2-(diphenylphosphino)phenyl]ether, 4,4′-bipy is bipyridine, 4-PBO is 2-(4′-pyridyl)-benzoxazole). The complex 2 was characterized by single-crystal X-ray diffraction as an isolated binuclear structure constructed by a bridged 4,4′-bipy ligand. Under UV irradiation, both the powder and doped thin film of 1 and 2 exhibit broadband photoluminescence emission. The TD-DFT calculation reveals the details of the electronic transitions corresponding to the light absorption and emission of the two complexes, and also illustrates that the improved luminescence of 2 compared to 1 is due to the T1 excited state transforms from a localized transition to a charge transfer transition similar to the S1 excited state and the extremely small energy gap ΔE(S1-T1) value of 0.09 eV (2). Based on these complexes, fluorescent test strips were developed. It is gratifying to find that the test strip based 2 shows a distinguishable fluorescence response behavior to a variety of VOCs. Especially, the test strip showed a rapid quenching fluorescence response to acetophenone, and a rapid quenching followed by rapid enhancement fluorescence response to acetonitrile. Therefore, it can be used for rapid and highly selective fluorescence sensing detection of acetonitrile and acetophenone.

Dynamic tunable and switchable broadband near-infrared absorption modulator based on graphene-hybrid metasurface

The integration of graphene with metasurfaces enables devices with remarkable dynamic tunability, propelling electromagnetic (EM) manipulations to new heights by transitioning from static to dynamic control. In this study, we theoretically investigate a broadband absorption modulator with dynamic tunability based on a graphene hybrid metasurface. The metasurface consists of a monolayer graphene sheet sandwiched between a square silver block and a silica layer. The excitation of the magnetic toroidal dipole (MTD) leads to a significant enhancement of graphene’s electromagnetic absorption. By arranging four blocks as a supercell to support multi-resonance, we achieve a broadband modulator spanning from 1000 to 1210 nm, with graphene absorption exceeding 57 %. Notably, there is no plasmonic hybridization among adjacent components within the super unit. By tuning the Fermi energy of graphene, narrow-band tunability can be achieved at any wavelength within the operation spectrum. Furthermore, the designed device exhibits a perfect modulation depth (∼100 %). We demonstrate the switchability of the proposed device by showcasing its ON/OFF status at representative wavelengths of 1205 nm, 1119 nm, and 1052 nm. Thus, the proposed graphene-based hybrid metasurface fulfills the requirements for broadband tunability and switchability, offering a high ON/OFF ratio, full modulation depth, and a small switch voltage gap. This design holds significant potential for future developments.

Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores

Herein, a series of diazaborinin based derivatives (FABD1–FABD8) having D-π-D configuration was designed by inserting different types of rigid fused and unfused π-bridges into reference molecule (FABR) to explore their photovoltaic characteristics. To determine the optoelectronic and charge transport characteristics of these analogues, DFT/TD-DFT based calculations were conducted at the MPW1PW91/6-31G (d,p) level. For this, various analyses were performed such as transition density matrix (TDM), global reactivity parameters (GRP), open-circuit voltage (Voc), optical properties (UV–Vis), binding energy (Eb), hole-electron and frontier molecular orbital (FMO) energies. Their insights indicate that a rigid fused π-bridge greatly lowers the band gap as compared to an unfused π-spacers. Particularly, FABD7 showed the lowest energy gap of 2.20 eV owing to the presence of a rigid fused central core as compared to FABR with a band gap of 2.65 eV. Similarly, the entitled designed derivatives demonstrated a redshift absorption in the range of 585.7–704.6 nm while FABR is reported with 558.7 nm in the solvent phase. Furthermore, these derivatives displayed significant Voc with blending of PC61BM acceptor. This observation was also supported by DOS and TDM based insights. Interestingly, FABD7 seemed as a viable photovoltaic material due to its strong optical properties and small band gaps. These results uncover that the designed chromophores may be considered as efficient to enhance the performance of OSCs.

Trueness and fit of complete-arch implant-supported frameworks in new-generation additively and subtractively manufactured polymers: An in-vitro study.

There is limited knowledge on the fabrication trueness and fit of additively or subtractively manufactured complete-arch implant-supported frameworks in recently introduced polymers. To evaluate the trueness and marginal fit of additively or subtractively manufactured polymer-based complete-arch implant-supported frameworks, comparing with those of strength gradient zirconia frameworks. A typodont model with 4 implants (left first molar (abutment 1), left canine (abutment 2), right canine (abutment 3), and right first molar (abutment 4)) was digitized (ATOS Core 80 5MP) and an implant-supported complete-arch framework was designed. This design file was used to fabricate frameworks from 5 different materials: strength gradient zirconia (SM-ZR), high impact polymer composite (SM-CR), nanographene-reinforced PMMA (SM-GR), PMMA (SM-PM), and additively manufactured temporary resin (AM) (n = 10). These frameworks were digitized and each scan file was virtually segmented into 4 regions (abutments, occlusal, overall without occlusal, and overall). The surface deviations at these regions, and linear and interimplant distance deviations were evaluated (Geomagic Control X). Marginal gaps were evaluated according to triple-scan protocol after seating frameworks on the model with the 1-screw test. Data were statistically analyzed (α = 0.05). Surface deviations of all regions differed among tested materials (p ≤ 0.001). AM frameworks mostly had surface deviations that were similar to or lower than those of other materials (p ≤ 0.031), except for the occlusal surface, where it mostly had higher deviations (p ≤ 0.013). Abutment 4 of SM-CR had higher linear deviations than abutment 2 (p = 0.025), and material type did not affect the linear deviations within abutments (p ≥ 0.171). Interimplant distance deviations differed within and among materials (p ≤ 0.017), except for those between abutments 1 and 2 among materials (p = 0.387). Marginal gaps of subtractively manufactured materials differed among abutments, while those of abutments 3 and 4 differed among materials (p ≤ 0.003). AM frameworks mostly had lower marginal gaps at abutments 3 and 4 (p ≤ 0.048). Although there was no clear trend among tested materials for measured deviations, marginal gaps of additively manufactured resin were mostly lower than those of subtractively manufactured materials and did not differ among abutment sites. Nevertheless, the differences in measured deviations among materials were small and marginal gaps were within the previously reported acceptability thresholds.

Molecular-atomic scale insights into polymer-asphalt interactions induced by the oxidation of reactive oxygen species via computational simulation and multifield microscopy characterization

The objective of this study is to investigate the intermolecular interactions between polymers and asphalt components due to the oxidation of reactive oxygen species (ROS). Quantum chemistry (QC) and molecular dynamics (MD) were employed to simulate the molecular properties and intermolecular interactions between SBS and asphalt components during ROS aging. Multifield optical microscopy was utilized to analyze the microstructural characteristics and validate intermolecular interactions of SBS and asphalt components during ROS aging. The results show that asphaltenes have the most uneven electrostatic potential (ESP) distribution, followed by resins and aromatics, while saturates exhibit the most uniform ESP distribution. ROS aging leads to a more uneven ESP distribution and a higher polarity for HiMA molecules, especially for asphaltenes and resins with increased formation of polar functional groups. SBS and saturates exhibit small energy gaps and electronic softness, indicating good resistance to ROS oxidation, whereas asphaltenes and resins are prone to free radical oxidation reactions with ROS. The potential ROS oxidation site of asphaltenes and resins are mainly distributed in benzene ring regions and heteroatoms, while that of SBS are primarily located at the polybutadiene chains. The interactions between SBS and asphalt components are primarily driven by van der Waals forces. However, the hydrogen bonding appears after ROS aging, enhancing the intermolecular interactions. The interaction energies of SBS-asphaltenes and SBS-resins are significantly enhanced, and the intermolecular distances are shortened as ROS aging progresses. Multifield microscopy observation reveals that the development of bee structures in polymer regions is significantly faster than that in asphalt regions, indicating a significantly enhanced adsorption of asphaltenes by polymers after ROS aging. This is attributed to the uneven charge distribution, increased polarity, and enhanced reactivity of asphaltenes and SBS due to ROS aging. This study contributes to a molecular-atomic-level understanding of the intermolecular interactions between polymers and asphalt components during ROS aging.

Failure Inducement Factor Analysis and Optimal Design Method of Ball Bearing Cage for Aviation Motor

In experiments of aviation motor bearings, when the deep-groove ball bearings are subjected to an overturning moment at high speed, it often happens that the rivet on the cage breaks and the debris invades the raceway, resulting in bearing failure. To address the problem of early failure of deep-groove ball bearing cages and rivets in aviation motors, the causes of early failure were analyzed from the aspect of cage design in this study. The influence of the raceway and cage structure parameters on the dynamic contact characteristics of the rolling element and cage under the action of overturning torque were analyzed, the weak link of the cage was determined, and the cage design parameters were optimized. The results show that with an increase in the cage width and pocket radius, the impact force between the ball and cage first decreases and then increases, and the tilt angle of the cage gradually decreases. A larger channel radius and smaller clearance can slow down the interaction between the cage and the rolling element and make the cage run more smoothly. Increasing the thickness of the cage can ensure that the rivet part of the cage is at a low stress level, and the risk of premature fatigue failure at the rivet part can be reduced by maintaining a small gap–fit relationship between the rivet and rivet holes. The research results indicate that the working condition adaptability of the bearing cage for aviation motors can be improved, and the design method for this type of bearing can be enhanced.

Effect of gap size in grass cover on the percentage and rate of dandelion achene germination

AbstractIn Central Europe, Taraxacum officinale Weber ex Wiggers (dandelion) is an economically important admixture in grasslands. Its spread is supported by its ability to germinate in gaps in grass stands. In a 5‐year experiment, we examined the effect of gap size on the germination rate and percentage of dandelion achenes. Each year, achenes were sown in late spring and mid‐summer in 90 square plots of six sizes, ranging from 2.5 × 2.5 cm to 80 × 80 cm. The plots were placed on a 2 × 6 m experimental area covered with low‐cut lawn. The course of germination varied among individual replicates depending on the weather. In each replicate, however, the rate of germination increased, and the percentage of germinated achenes decreased with increasing gap size. Differences in germination paralleled differences in the microclimate on the soil surface of plots where humidity decreased and temperature increased with plot size. The ultimate cause of this difference was the variance among gaps of different sizes in proportion to which the total area of the gap surface is insolated during the day. The colonization of lawns by dandelion is supported by the formation of small gaps in grass stands.

A Facile One-Step Self-Assembly Strategy for Novel Carbon Dots Supramolecular Crystals with Ultralong Phosphorescence Controlled by NH4.

A new methodological design is proposed for carbon dots (CDs)-based crystallization-induced phosphorescence (CIP) materials via one-step self-assembled packaging controlled by NH4 +. O-phenylenediamine (o-PD) as a nitrogen/carbon source and the ammonium salts as oxidants are used to obtain CDs supramolecular crystals with a well-defined staircase-like morphology, pink fluorescence and ultralong green room-temperature phosphorescence (RTP) (733.56ms) that is the first highest value for CDs-based CIP materials using pure nitrogen/carbon source by one-step packaging. Wherein, NH4 + and o-PD-derived oxidative polymers are prerequisites for self-assembled crystallization so as to receive the ultralong RTP. Density functional theory calculation indicates that NH4 + tends to anchor to the dimer on the surface state of CDs and guides CDs to cross-arrange in an X-type stacking mode, leading to the spatially separated frontier orbitals and the through-space charge transfer (TSCT) excited state in turn. Such a self-assembled mode contributes to both the small singlet-triplet energy gap (ΔEST) and the fast inter-system crossing (ISC) process that is directly related to ultralong RTP. This work not only proposes a new strategy to prepare CDs-based CIP materials in one step but also reveals the potential for the self-assembled behavior controlled by NH4 +.

Modeling drivers’ dilemma at unsignalized T-intersections under mixed traffic conditions: A case study from India

Objective At unsignalized T-intersections, right turning drivers from major or minor roads have to accept or reject the available gap and cross the intersection. Poor judgment may arise risk of collision with the major road conflicting vehicles. Subject drivers intending to cross the intersection encounter wide range of gaps. Drivers accept large gaps and reject small gaps. However, drivers experience dilemma over a wide range of gaps. This study aims to examine dilemma experienced by the right turning drivers by modeling gap acceptance and rejection decisions for estimating dilemma zone boundaries on major road. Methods Videographic method was considered for collecting traffic movement data at unsignalized T-intersections. Traffic video data was collected at three specific unsignalized T-intersections with varying degree of channelization. After this, accepted and rejected gaps with different traffic characteristics of offending vehicles (subject drivers) and conflicting vehicles such as speed, distance, vehicle type, etc. for right turning movements were extracted from the video data to analyze gap acceptance and rejection decisions of the drivers and estimate dilemma zone boundaries. Results Gap decisions (acceptance or rejection) were modeled using Generalized Linear Model (GLM) as a function of conflicting vehicle type, speed, and distance from the intersection along with degree of channelization for major and minor roads. The results showed that gap rejection probability increased with increment in conflicting vehicle’s speed and decrement in conflicting vehicle’s distance from the intersection. Dilemma zone boundaries were obtained using developed GLM models by estimating the conflicting vehicle distance from the intersection for 90% and 10% gap rejection probabilities. Dilemma zone boundaries were observed to shift farther from the intersection with increase in vehicle speed and vehicle size. The analysis revealed that subject drivers experienced more dilemma while accepting a gap from major road as compared to minor road. Conclusions This study showed that channelization plays a major role in mitigating dilemma of the subject drivers. Overall, the study identified dilemma zone boundaries for unsignalized T-intersections which may assist the right turning subject drivers to cross the intersection safely.

Defect Engineering of MoTe2 via Thiol Treatment for Type III van der Waals Heterojunction Phototransistor.

Molybdenum ditelluride (MoTe2) nanosheets have displayed intriguing physicochemical properties and opto-electric characteristics as a result of their tunable and small band gap (Eg ∼ 1 eV), facilitating concurrent electron and hole transport. Despite the numerous efforts devoted to the development of p-type MoTe2 field-effect transistors (FETs), the presence of tellurium (Te) point vacancies has caused serious reliability issues. Here, we overcome this major limitation by treating the MoTe2 surface with thiolated molecules to heal Te vacancies. Comprehensive materials and electrical characterizations provided unambiguous evidence for the efficient chemisorption of butanethiol. Our thiol-treated MoTe2 FET exhibited a 10-fold increase in hole current and a positive threshold voltage shift of 25 V, indicative of efficient hole carrier doping. We demonstrated that our powerful molecular engineering strategy can be extended to the controlled formation of van der Waals heterostructures by developing an n-SnS2/thiol-MoTe2 junction FET (thiol-JFET). Notably, the thiol-JFET exhibited a significant negative photoresponse with a responsivity of 50 A W-1 and a fast response time of 80 ms based on band-to-band tunneling. More interestingly, the thiol-JFET displayed a gate tunable trimodal photodetection comprising two photoactive modes (positive and negative photoresponse) and one photoinactive mode. These findings underscore the potential of molecular engineering approaches in enhancing the performance and functionality of MoTe2-based nanodevices as key components in advanced 2D-based optoelectronics.

Spin–Orbit Coupling Free Nonlinear Spin Hall Effect in a Triangle-Unit Collinear Antiferromagnet with Magnetic Toroidal Dipole

We investigate emergent conductive phenomena triggered by collinear antiferromagnetic orderings. We show that an up-down-zero spin configuration in a triangle cluster leads to linear and nonlinear spin conductivities even without the relativistic spin–orbit coupling; the linear spin conductivity is Drude-type, while the nonlinear spin conductivity has Hall-type characterization. We demonstrate the emergence of both spin conductivities in a breathing kagome system consisting of a triangle cluster. The nonlinear spin conductivity becomes larger than the linear one when the Fermi level lies near the region where a small partial band gap opens. Our results indicate that collinear antiferromagnets with triangular geometry give rise to rich spin conductive phenomena.

Electronic instability in pressured black phosphorus under strong magnetic field

In this paper, we have systematically studied the electronic instability of pressured black phosphorous (BP) under strong magnetic field. We first present an effective model Hamiltonian for pressured BP near the Lifshitz point. Then we show that when the magnetic field exceeds a critical value, the nodal-line semimetal (NLSM) state of BP with a small band overlap re-enters the semiconductive phase by re-opening a small gap. This results in a narrow-bandgap semiconductor with a partially flat valence band edge. Moreover, we demonstrate that above this critical magnetic field, two possible instabilities, i.e. charge density wave phase and excitonic insulator (EI) phase, are predicted as the ground state for high and low doping concentrations, respectively. By comparing our results with the experiment (Sun et al 2018 Sci. Bull. 63 1539), we suggest that the field-induced instability observed experimentally corresponds to an EI. Furthermore, we propose that the semimetallic BP under pressure with small band overlaps may provide a good platform to study the magneto-exciton insulators. Our findings bring the first insight into the electronic instability of topological NLSM in the quantum limit.

Solving Sparse Linear Systems Faster than Matrix Multiplication

Can linear systems be solved faster than matrix multiplication? While there has been remarkable progress for the special cases of graph-structured linear systems, in the general setting, the bit complexity of solving an n × n linear system Ax = b is Õ ( n ω ), where ω is the matrix multiplication exponent. Improving on this has been an open problem even for sparse linear systems with poly( n ) condition number. In this paper, we present an algorithm that solves linear systems with sparse coefficient matrices asymptotically faster than matrix multiplication for any ω > 2. This speedup holds for any input matrix A with o ( n ω−1 / log (κ( A ))) non-zeros, where κ( A ) is the condition number of A . Our algorithm can be viewed as an efficient, randomized implementation of the block Krylov method via recursive low displacement rank factorization. It is inspired by an algorithm of Eberly et al. for inverting matrices over finite fields. In our analysis of numerical stability, we develop matrix anti-concentration techniques to bound the smallest eigenvalue and the smallest gap in the eigenvalues of semi-random matrices.

Band engineering for building cascading charge transport channels in ternary CdS-based nanorod array photoanode toward efficient photoelectrochemical H2 generation

A novel CdS/CdSe/Cu2O nanorod array (NRA) photoelectrode with cascading charge transport channels was designed for the first time to remarkedly boot photoelectrochemical (PEC) hydrogen generation under visible light illumination with zero bias. This ternary photoelectrode was constructed by modifying CdS nanorod arrays with n-type CdSe and p-type Cu2O nanoparticles, successively. In this novel photoanode, CdSe and Cu2O with small band gap not merely highly heighten the visible light absorption capacity of CdS, but more importantly integrate with CdS to build cascading charge transport channels at the CdS/CdSe and CdSe/Cu2O interfaces, dramatically facilitating the separation and transport efficiency for photoexcited electron and hole pairs. The CdS/CdSe/Cu2O NRA photoelectrode gains an obvious hydrogen generation rate of 193.2 μmol·h−1, 8.2 times higher than that of bare CdS NRA photoelectrode. The remarkably enhanced PEC hydrogen production for the CdS/CdSe/Cu2O NRA photoanode can be ascribed to effective solar energy utilization and charge carrier separation.

DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes

AbstractDeveloping economical and high‐performing sensitizers is crucial in advancing dye‐sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light‐absorbing organic dyes based on Indolo[3,2‐b]carbazole (ICZ) as the donor applied in co‐sensitizer‐free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD‐DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal‐free organic dyes (ICZ1–ICZ9) having D‐A‐π‐A architecture. Comprehensive analyses included NBO, DOS, FMO, ICT, MEP, binding energy, and TDM analysis. Quantum chemical calculations of the structural, photochemical, and electrochemical properties, as well as the key parameters, reveals that all the designed dyes could be an excellent candidate for high‐efficiency DSSCs due the small energy gap (2.130–1.947 eV), longer wavelength absorption (759.47–520.63 nm), longer lifetimes (15.65–6.67 ns), a lower ΔGreg (0.29–0.14 eV), a significant dipole moment changes (31.489–16.195D), LHE (0.95‐0.46), the large qCT (0.962–0.689), small DCT (7.657, 4.897 Å), and VOC (1.13–0.86 eV). This quantum simulation showed that, when compared to reference D8, the photovoltaic dyes ICZ8, ICZ2, and ICZ7 are recognized as being eye‐catching. Furthermore, dye@(TiO2)9 cluster model results demonstrate promising prospects for enhancing the photovoltaic (PV) performance of ICZ1–ICZ9 dyes by electron injection and conduction band (CB) engineering. This study will help the experimentalists for developing ICZ‐based PVs as more efficient and sustainable energy solutions.

Recent Progress in Thermally Activated Delayed Fluorescence Photosensitizers for Photodynamic Therapy.

Photodynamic therapy (PDT) is a rapidly growing discipline that is expected to become an encouraging noninvasive therapeutic strategy for cancer treatment. In the PDT process, an efficient intersystem crossing (ISC) process for photosensitizers from the singlet excited state (S1) to the triplet excited state (T1) is critical for the formation of cytotoxic reactive oxygen species and improvement of PDT performance. Thermally activated delayed fluorescence (TADF) molecules featuring an extremely small singlet-triplet energy gap and an efficient ISC process represent an enormous breakthrough for the PDT process. Consequently, the development of advanced TADF photosensitizers has become increasingly crucial and pressing. The most recent developments in TADF photosensitizers aimed at enhancing PDT efficiency for bio-applications are presented in this review. TADF photosensitizers with water dispersibility, targeting ability, activatable ability, and two-photon excitation properties are highlighted. Furthermore, the future challenges and perspectives of TADF photosensitizers in PDT are proposed.

Molecular modeling and cytotoxic activity of newly synthesized benzothiazole-thiazole conjugates

In the dynamic area of drug development, researchers have been urged to uncover and test novel compounds with better effectiveness and fewer side effects in order to find more effective cancer treatments. In this comprehensive study, the synthesis and anticancer efficacy of new benzothiazole-thiazole have been displayed. Initially, a series of benzothiazole-thiazole conjugates 5a-c, 7a-b, and 8 were carefully designed and synthesized from the versatile 6-acetyl-2-phenylsulfonamidobenzothiazole (2), following the guidelines of rational design principles. The DFT/B3LYP approach showed that the synthesized hybrids had a non-planar configuration, where the benzene-sulfonamide group was oriented almost perpendicularly. The tested derivatives exhibited close HOMO-LUMO energies leading to small energy gaps (ΔEH-L = 1.54–2.97 eV). Additionally, the inhibitory effects of the newly synthesized conjugates were tested on four cancer cell lines, including HepG2, HCT-116, MCF-7, and WI38. Conjugates 5a and 8 had strong inhibitory effects on the HCT-116 and MCF-7 cell lines. Additionally, the synthesized conjugates showed inhibitory action against CAIX and CAXII, where conjugate 8 also effectively inhibited both isoforms, as well as, conjugate 5a. Molecular docking analysis was performed to study the binding affinities and interactions of the newly synthesized benzothiazole-thiazole conjugates with the target PDB: 5fl4 protein. Moreover, the ADME outlines of the inspected conjugates were displayed, and conjugates 2 and 6 showed suitable characteristics for GI absorption and minor violations of Lipinski’s rules; thus, they are promising lead compounds.

Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures

The electrical and vibrational properties of Trimipraminium maleate (TPM) are reported experimentally and theoretically. Vibrational spectra were recorded, and theoretical wavenumbers were determined and assigned using potential energy distribution. The intra-molecular hydrogen bonding O–H⋯O interaction in maleate is reflected by Hirshfeld surfaces. A small energy gap explains a possible charge transfer via N–H⋯O intermolecular interaction. MD simulations studies were carried out for the TPM at varying temperatures 300, 310, 320, and 330K in three different solvents (water, DMSO, and methanol). Non-covalent interactions are implied from the QTAIM analysis.

Millimeter-Wave and High-Resolution Infrared Spectroscopy of 3-Furonitrile.

The rotational spectrum of 3-furonitrile has been collected from 85 to 500 GHz, spanning the most intense rotational transitions observable at room temperature. The large dipole moment imparted by the nitrile substituent confers substantial intensity to the rotational spectrum, enabling the observation of over 5600 new rotational transitions. Combined with previously published transitions, the available data set was least-squares fit to partial-octic, distorted-rotor A- and S-reduced Hamiltonian models with low statistical uncertainty (σfit < 0.031 MHz) for the ground vibrational state. Similar to its isomer 2-furonitrile, the two lowest-energy vibrationally excited states of 3-furonitrile (ν17, ν24), which correspond to the in-plane and out-of-plane nitrile bending vibrations, form an a- and b-axis Coriolis-coupled dyad. Rotationally resolved infrared transitions (30-600 cm-1) and over 4200 pure rotational transitions for both ν17 and ν24 were fit to a partial-octic, Coriolis-coupled, two-state Hamiltonian with low statistical uncertainty (σfit rot < 0.045 MHz, σfit IR < 6.1 MHz). The least-squares fitting of these vibrationally excited states provides their accurate and precise vibrational frequencies (ν17 = 168.193 164 8 (67) cm-1 and ν24 = 169.635 831 5 (77) cm-1) and seven Coriolis-coupling terms (Ga, GaJ, GaK, Fbc, FbcK, Gb, and Fac). The two fundamental states exhibit a notably small energy gap (1.442 667 (10) cm-1) and an inversion of the relative energies of ν17 and ν24 compared to those of the isomer 2-furonitrile. The rotational frequencies and spectroscopic constants of 3-furonitrile that we present herein provide a sufficient basis for conducting radioastronomical searches for this molecule across the majority of the frequency range available to current radiotelescopes.