Search Results (21)

This study examined whether different body fat percentages (BF%) may influence performance, physiological responses, and fatigue in professional soccer players during a simulated soccer game protocol on a treadmill. Twenty professional male soccer players were categorized in higher (HBF%) and lower (LBF%) body fat percentage groups [HBF% > 11.5%; n = 11, BF% = 14.2 ± 2, LBM = 65.3 ± 8 kg, age = 22.7 ± 4 years, height = 177 ± 7 cm, weight = 76 ± 9 kg, $\dot{V}$O₂max = 60.1 ± 4.5]; [LBF% < 11.5%, n = 9; BF% = 8.1 ± 1, LBM = 65.9 ± 5 kg, age = 20.1 ± 3 years, height = 179 ± 4 cm, weight = 72 ± 5 kg, $\dot{V}$O₂max = 61.6 ± 4). Players underwent a simulated soccer game protocol on a treadmill. Cardiometabolic and hormonal responses, and fuel oxidation and performance, were evaluated. At baseline, apart from the BF% variable (p < 0.0001), the groups did not differ in any other physiological or physical characteristic (p > 0.05). There were no differences between the groups in any performance or biological parameters evaluated (p > 0.05), except for plasma glucose, which was higher in the HBF% group at rest and during the soccer game protocol (p < 0.05). In conclusion, the theory of a uniform ideal (~10 ± 2%) of BF% in elite soccer is not supported by the present study. This study suggests that when muscle mass and fitness levels of the soccer players are maintained at high levels during the competitive period, BF% represents a highly individualized characteristic rather than a uniform target across players. However, a higher BF% increased resting and exercising blood glucose concentrations, even in highly trained professional soccer players, without concomitant effects on metabolism or fuel oxidation during match play. Full article

The Lewis acid (LA)-promoted formal [3 + 2] cycloaddition (32CA) reaction of 2-phenyl-1-tosylaziridine (2PTA) with ketone has been studied within the framework of Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level in dichloromethane. This formal 32CA reaction proceeds through a stepwise mechanism, involving an initial BF₃ LA-promoted aziridine ring-opening process, followed by a ring-closure process to yield the 1,3-oxazolidine product. The activation enthalpy of the most favorable C2–N1 breaking bond step, ΔH^≠ = 6.42 kcal·mol⁻¹, is 20.98 kcal·mol⁻¹ lower than that of the non-catalyzed process, the aziridine ring-opening process being totally C2 regioselective and stereospecific. A topological analysis of the electron localization function (ELF) reveals that the most favorable transition state structure exhibits C2 carbocationic character; in this structure, the C2–N1 single bond has broken, while the C2–O4 single bond has not yet formed. A relative interacting atomic energy (RIAE) analysis of the aziridine ring-opening step reveals that the stabilization of the sulfonamide/LA leaving group and that of the ketone frameworks are the key factors responsible for the reduction in the activation barrier in the presence of LAs. LAs shift the mechanism of the aziridine ring-opening process from S_N2-like in the non-catalyzed reaction to S_N1-like in the LA-promoted process, which occurs with the inversion of the C2 carbon. Full article

The computational tractability of Integrated Information Theory (IIT) is fundamentally constrained by the exponential cost of identifying the Minimum Information Partition (MIP), which is required to quantify integrated information (Φ). Existing approaches become impractical beyond ~15–20 variables, limiting IIT analyses on realistic neural and complex systems. We introduce GeoMIP, a geometric–topological framework that recasts the MIP search as a graph-based optimization problem on the n-dimensional hypercube graph: discrete system states are modeled as graph vertices, and Hamming distance adjacency defines edges and shortest-path structures. Building on a tensor-decomposed representation of the transition probabilities, GeoMIP constructs a transition-cost (ground cost) structure by dynamic programming over graph neighborhoods and BFS-like exploration by Hamming levels, exploiting hypercube symmetries to reduce redundant evaluations. We validate GeoMIP against PyPhi, ensuring reliability of MIP identification and Φ computation. Across multiple implementations, GeoMIP achieves 165–326× speedups over PyPhi while maintaining 98–100% agreement in partition identification. Heuristic extensions further enable analyses up to ~25 variables, substantially expanding the practical IIT regime. Overall, by leveraging the hypercube’s explicit graph structure (vertices, edges, shortest paths, and automorphisms), GeoMIP turns an intractable combinatorial search into a scalable graph-based procedure for IIT partitioning. Full article

Application of organic ligand 2-(3-ethyl-pyrazin-2-yl)quinoline-4-carboxylate with N/O donor atoms enabled solvothermal synthesis of a 2D Cu(II) coordination polymer, {Cu(L)BF₄}_n (L = deprotonated 2-(3-ethyl-pyrazin-2-yl)quinoline-4-carboxylate). Both the ligand and its coordination polymer have been characterized. The condensed ring system of the applied ligand promotes the formation of coordination polymers rather than mononuclear species. The obtained 2D coordination polymer is photoluminescent with bathochromic/hypsochromic shifts in ligand absorption bands leading to a single absorption band at 465 nm. Density Functional Theory was employed to provide a theoretical description of the possible conformational changes within the ligand, with emphasis on the difference between the ligand conformation in its hydrochloride salt and in the polymer. Two models of polymer fragments were constructed to describe the electronic structure and non-covalent interactions. The Quantum Theory of Atoms in Molecules (QTAIM) was applied for this purpose. Using the obtained results, we were able to develop potential energy profiles for various conformations of the ligand. For the set of the studied systems, we detected non-covalent interactions, which are responsible for the spatial conformation. Concerning the models of polymers, electron spin density distribution has been visualized and discussed. Full article

The central location problem is a key aspect of graph theory, with a significant importance in various applications and studies within the field. The center of a graph is made up of nodes that have the smallest eccentricity, where eccentricity is defined as the greatest distance between a given node and any other node in the graph. To determine the graph’s center, it is essential to compute the eccentricity of each node. In this article, we explore various characteristics of the BFS tree of trapezoid graphs. We also present new properties that relate to the radius, diameter, and center of trapezoid graphs. For the trapezoid graph G, We prove that the difference between the $diameter\left(G\right)$ and the height of the BFS trees $T_t\left(1\right),T_t\left(n\right),T_t\left(a\right),$ and $T_t\left(b\right)$ is at most one. We also establish relationship between $radius\left(G\right)$ and $diameter\left(G\right)$ of trapezoid graphs. We also show that, to find the center of a trapezoid graph, it is not necessary to find the eccentricity of all vertices. Based on our studied results, we design an optimal algorithm for finding the center, radius, and diameter of trapezoid graphs. Also, we prove theoretically that our proposed algorithm compiles within $O\left(n\right)$ time. We also find an algorithmic solution to real problems (that involves finding a center location in a district to build a private hospital that minimizes the farthest distance from it to all areas of the district) with the help of the trapezoid graph model and BFS trees within $O\left(n\right)$ time. Full article

Background/Objectives: The Level of Personality Functioning Scale—Brief Form 2.0 (LPFS-BF 2.0) is a self-report screening measure of personality impairments according to the DSM-5 Alternative Model for Personality Disorders and the ICD-11 classification of personality disorders. Nevertheless, reliable cut-off scores that could help in clinical decision making are still lacking for many populations. The aim of this study was to develop severity benchmarks of the LPFS-BF 2.0 for a Polish population based on the item response theory (IRT) approach. Methods: A sample of Polish adults (n = 530) took part in the study. The participants assessed their personality functioning and pathological personality traits and provided information about psychiatric diagnosis and psychotherapy seeking. The severity benchmarks were developed using IRT and validated using mean and frequency comparisons between groups of different personality impairments according to the developed cut-offs. Results: Confirmatory factor analysis (CFA) supported a unidimensional model of the LPFS-BF 2.0. The graded IRT model indicated satisfactory item functioning for all LPFS-BF 2.0 items. The normative observed score thresholds at different latent severity levels of personality impairments were developed, and significant overall differences were found between the LPFS-BF 2.0 norm-based severity benchmarks in pathological personality traits and psychotherapy seeking. Conclusions: The IRT-based cut-offs for the LPFS-BF 2.0 identified individuals high on pathological personality traits (particularly disinhibition) and were predictive of psychotherapy seeking. The developed severity benchmarks allow for the interpretation of LPFS-BF 2.0 scores, supporting clinical diagnosis and relevant decision making in the Polish population. Practical implications for healthcare practice and research are being discussed. Full article

This paper reports on a theoretical investigation of the bond dissociation energies of B–H and B–F interactions of closo-borate anions [B_nH_n−1X]²⁻ (n = 6, 10 and 12; X = H and F), in which homolytic and heterolytic bond breaking cases were considered, and the main trends in bond dissociation energy values were analysed. The wB97X-D3/TZVPP level of theory was applied for geometry optimisation of the molecular species under consideration. DLPNO-CCSDT/CBS single-point calculations were made to ensure an accurate estimation of the target systems’ electronic energy. The correlations between the value of the bond dissociation energy and variables such as electron density descriptors of B–H and B–F interactions and frontier orbital energies (HOMO, SOMO and LUMO) were established. Full article

A computational study of X-H···Y binary hydrogen-bonded complexes was undertaken to examine the red- and blue-shifting behavior of three model X-H proton donors interacting with a series of Lewis bases: Y = NH₃, NCLi, NCH, NCF, C₂H₂, BF, CO, N₂ and Ne. Two of these proton donors, FArH and F₃CH, have blue-shifting tendencies, while the third, FH, has red-shifting tendencies. A perturbation theory model for frequency shifts that was derived many years ago was employed to partition the predicted frequency shift into the sum of two components, one dependent on the second derivative of the interaction energy with respect to X-H displacement and the other dependent on the X-H bond length change in the binary complex. The predicted shifts were found to be in good agreement with standard ab initio computations, but they were obtained at much lower computational cost. The change in the infrared intensity of the X-H stretching frequency, expressed as a ratio of complex to monomer intensities, was also investigated, along with its relation to the X-H permanent dipole moment derivative and total induced dipole moment derivative with respect to X-H displacement, and used to rationalize the observed infrared intensity changes in the red- and blue-shifted X-H···Y complexes. Full article

Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms ¹H, carbon ¹³C and boron ¹¹B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B–F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n → π* and π → π* during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO₂ in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom. Full article

Three new molecular complexes (phen)₃(2-amino-Bz)₂(H⁺)(BF₄⁻)·3H₂O 5, (phen)₃(2-amino-5(6)-methyl-Bz)₂(H⁺)(BF₄⁻)·H₂O 6, and (phen)(1-methyl-2-amino-Bz)(H⁺)(BF₄⁻) 7, were prepared by self-assembly of 1,10-phenanthroline (phen) and various substituted 2-aminobenzimidazoles. Confirmation of their structures was established through spectroscopic methods and elemental analysis. The X-ray diffraction analysis revealed that the crystal structure of 7 is stabilized by the formation of hydrogen bonds and short contacts. In addition, the molecular geometry and electron structure of molecules 5 and 6 were theoretically evaluated using density functional theory (DFT) methods. According to the DFT B3LYP/6-311+G* calculations, the protonated benzimidazole (Bz) units act as NH hydrogen bond donors, binding two phenanthrolines and a BF₄⁻ ion. Non-protonated Bz unit form hydrogen bonds with the N-atoms of a third molecule phen. The molecular assembly is held together by π-π stacking between benzimidazole and phenanthroline rings, allowing for N-atoms to associate with water molecules. The complexes were tested in vitro for their tumor cell growth inhibitory effects on prostate (PC3), breast (MDA-MB-231 and MCF-7), and cervical (HeLa) cancer cell lines using MTT-dye reduction assay. The in vitro cytotoxicity analysis and spectrophotometric investigation in the presence of ct-DNA, showed that self-assembled molecules 5–7 are promising DNA-binding anticancer agents warranting further in-depth exploration. Full article

A Pt(II) complex bearing chelating tridentate bis-aryloxide tetrahydropyrimidinium-based N-heterocyclic carbene (NHC) was synthesized and characterized by using different techniques. Both cyclic voltammetry and differential pulse voltammetry were used to study the electrochemical properties of the complex, revealing two reversible one-electron oxidation processes. The chemical generation and isolation of one-electron-oxidized species were performed oxidizing the initial complex by means of AgBF₄. A combination of spectroscopic (UV-Vis/NIR- and EPR-) and theoretical (density functional theory (DFT)) studies suggests the formation of a Pt(II)-phenoxyl radical complex. The latter open-shell derivative was structurally characterized by means of X-ray diffraction analysis. Finally, the neutral platinum complex was tested as a mediator in the process of electrocatalytic oxidation of 2-(methylamino)ethanol (MEA). Full article

When discussing the gauge symmetries of any theory, the Henneaux–Teitelboim transformations are often underappreciated or even completely ignored, due to their on-shell triviality. Nevertheless, these gauge transformations play an important role in understanding the structure of the full gauge symmetry group of any theory, especially regarding the subgroup of diffeomorphisms. We give a review of the Henneaux–Teitelboim transformations and the resulting gauge group in the general case and then discuss its role in the applications to the class of topological theories called nBF models, relevant for the constructions of higher gauge theories and quantum gravity. Full article

It is worth it to explore the extraction performance for vanadium by the imidazole ionic liquids. The extraction of vanadium (V) was studied using [Omim]Cl, [Omim]Br, and [Omim][BF₄] as extractants. The effects of various diluents, equilibrium time, extraction temperature, and anion species were investigated. The structure-activity relationship of vanadium and ILs was discussed by calculating the lattice energy of ILs based on the Glasser theory and the volume of anions. The results show that n-pentanol is the optimum diluent. Under the extraction conditions of an equilibrium time of 60 s and extraction temperature of 25 °C, the extraction rates of V (V) by [Omim]Cl, [Omim]Br, and [Omim][BF₄] reached 97.93%, 96.59%, and 87.01%, respectively. Furthermore, based on the Glasser theory, the lattice energy of ionic liquids decreased in the order [Omim]Cl > [Omim]Br > [Omim]BF₄. The volume of the anions increased in the order Cl⁻ < Br⁻ < BF₄⁻ < HVO₄²⁻. The extraction rate of V (V) depended on the size of the anions and the strength of the interaction between the anion and imidazolium cation. The results of counterevidence experiments verified the larger the anion volume, the easier it is to combine with cation in the organic phase, and the lattice energy of extracted compound is lower. The statistical analysis showed that the effect of the equilibrium time and temperature were not significant in the model, and the anions species showed a significant effect on the extraction efficiency of V (V). Full article

Density functional theory (DFT) calculations have been performed to investigate the interfacial interactions of ionic liquids (ILs) on the α- and β-phases of phosphorene (P) and arsenene (As). Nine representative ILs based on the combinations of 1-ethyl-3-methylimidazolium ([EMIM]⁺), N-methylpyridinium ([MPI]⁺), and trimethylamine ([TMA]⁺) cations paired to tetrafluoroborate ([BF₄]⁻), trifluoromethanesulfonate ([TFO]⁻), and chloridion (Cl⁻) anions were used as adsorbates on the 2D P and As nanosheets with different phases to explore the effect of IL adsorption on the electronic and optical properties of 2D materials. The calculated structure, adsorption energy, and charge transfer suggest that the interaction between ILs and P and As nanosheets is dominated by noncovalent forces, and the most stable adsorption structures are characterized by the simultaneous interaction of the cation and anion with the surface, irrespective of the types of ILs and surfaces. Furthermore, the IL adsorption leads to the larger change in the electronic properties of β-phase P and As than those of their α-phase counterparts, which demonstrates that the adsorption properties are not only related to the chemical elements, but also closely related to the phase structures. The present results provide insight into the further applications of ILs and phosphorene (arsenene) hybrid materials. Full article

In this paper, we consider the topological abelian BF theory with radial boundary on a generic 3D manifold, as we were motivated by the recently discovered accelerated edge modes on certain Hall systems. Our aim was to research if, where, and how the boundary keeps the memory of the details of the background metrics. We discovered that some features were topologically protected and did not depend on the bulk metric. The outcome was that these edge excitations were $accelerated$, as a direct consequence of the non-flat nature of the bulk spacetime. We found three possibilities for the motion of the edge quasiparticles: same directions, opposite directions, and a single-moving mode. However, requiring that the Hamiltonian of the 2D theory is bounded by below, the case of the edge modes moving in the same direction was ruled out. Systems involving parallel Hall currents (for instance, a fractional quantum Hall effect with $\nu =2/5$) cannot be described by a BF theory with the boundary, independently from the geometry of the bulk spacetime, because of positive energy considerations. Thus, we were left with physical situations characterized by edge excitations moving with opposite velocities (for example, the fractional quantum Hall effect with $\nu =1-1/n$, with the n positive integer, and the helical Luttinger liquids phenomena) or a single-moving mode (quantum anomalous Hall). A strong restriction was obtained by requiring time reversal symmetry, which uniquely identifies modes with equal and opposite velocities, and we know that this is the case of topological insulators. The novelty, with respect to the flat bulk background, is that the modes have local velocities, which correspond to topological insulators with $accelerated$ edge modes. Full article