Orbital Properties Research Articles

Disentanglement of the chemodynamical assembly: mapping the Milky Way discs

ABSTRACT The formation and structure of the Milky Way have a fundamental role in our understanding of the universe and its evolution, and thanks to the Gaia mission and large spectroscopic surveys, we live an exceptional moment of data availability, allowing us to trace the building blocks of the Galactic disc and their relations. In this sense, we propose here the exploration of a large data set in a top-down fashion, elaborating a similarity map of the local Galactic volume in order to segregate and characterize its main components, searching for hints about their relations. We have used the t-SNE algorithm with chemical, orbital and kinematic properties of the stars to produce 2D manifolds and dissect their structure by isolating populations to further analyse their behaviour. The young thin disc could be clearly separated from the older thick disc, also showing a puzzling transition zone with hints about the aftermath of the Gaia–Sausage–Enceladus merger. Moving groups and resonant features also appear prominently in the maps, splitting the disc into inner and outer portions as consequence of the resonances produced by the Galactic bar. The dynamical halo appears as an extreme end related to the heated portion of the thick disc, showing sub-structures corresponding to known accreted populations. Open and globular clusters also appear in their chemical/evolutionary context. We present details of the developed strategy, an overview of the different populations and their relations, as well as a discussion and insights of our results in the scenario of Galactic evolution.

Design, synthesis, and bioevaluation of novel unsaturated cyanoacetamide derivatives: In vitro and in silico exploration

In this study, we synthesized novel α,β-unsaturated 2-cyanoacetamide derivatives (1–5) using microwave-assisted Knoevenagel condensation. Characterization of these compounds was carried out using FTIR and 1H NMR spectroscopy. We then evaluated their in vitro antibacterial activity against both gram-positive and gram-negative pathogenic bacteria. Additionally, we employed in silico methods, including ADMET prediction and density functional theory (DFT) calculations of molecular orbital properties, to investigate these cyanoacetamide derivatives (1–5). Molecular docking was used to assess the binding interactions of these derivatives (1–5) with seven target proteins (5MM8, 4NZZ, 7FEQ, 5NIJ, ITM2, 6SE1, and 5GVZ) and compared them to the reference standard tyrphostin AG99. Notably, derivative 5 exhibited the most favorable binding affinity, with a binding energy of -7.7 kcal mol−1 when interacting with the staphylococcus aureus (PDB:5MM8), while also meeting all drug-likeness criteria. Additionally, molecular dynamics simulations were carried out to evaluate the stability of the interaction between the protein and ligand, utilizing parameters such as Root-Mean-Square Deviation (RMSD), Root-Mean-Square Fluctuation (RMSF), Radius of Gyration (Rg), and Principal Component Analysis (PCA). A 50 nanosecond molecular dynamics (MD) simulation was performed to investigate stability further, incorporating RMSD and RMSF analyses on compound 5 within the active binding site of the modeled protein across different temperatures (300, 305, 310, and 320 K). Among these temperatures, compound 5 exhibited an RMSD value ranging from approximately 0.2 to 0.3 nm at 310 K (body temperature) with the 5MM8 target, which differed from the other temperature conditions. The in silico results suggest that compound 5 maintained significant conformational stability throughout the 50 ns simulation period. It is consistent with its low docking energy and in vitro findings concerning α,β-unsaturated cyanoacetamides.Key insights from this study include:•The creation of innovative α,β-unsaturated 2-cyanoacetamide derivatives (1–5) employing cost-effective, licensed, versatile, and efficient software for both in silico and in vitro assessment of antibacterial activity.•Utilization of FTIR and NMR techniques for characterizing compounds 1–5.

The Epoch of Giant Planet Migration Planet Search Program. II. A Young Hot Jupiter Candidate around the AB Dor Member HS Psc* *Based on observations obtained with the Hobby–Eberly Telescope (HET), which is a joint project of the University of Texas at Austin, the Pennsylvania State University, Ludwig-Maximillians-Universitaet Muenchen, and Georg-August Universitaet Goettingen. The HET is named in honor of

We report the discovery of a hot Jupiter candidate orbiting HS Psc, a K7 (≈0.7 M ⊙) member of the ≈130 Myr AB Doradus moving group. Using radial velocities over 4 yr from the Habitable-zone Planet Finder spectrograph at the Hobby–Eberly Telescope, we find a periodic signal of Pb=3.986−0.003+0.044 days. A joint Keplerian and Gaussian process stellar activity model fit to the radial velocities yields a minimum mass of mpsini=1.5−0.4+0.6 M Jup. The stellar rotation period is well constrained by the Transiting Exoplanet Survey Satellite light curve (P rot = 1.086 ± 0.003 days) and is not an integer harmonic nor alias of the orbital period, supporting the planetary nature of the observed periodicity. HS Psc b joins a small population of young, close-in giant planet candidates with robust age and mass constraints and demonstrates that giant planets can either migrate to their close-in orbital separations by 130 Myr or form in situ. Given its membership in a young moving group, HS Psc represents an excellent target for follow-up observations to characterize this young hot Jupiter further, refine its orbital properties, and search for additional planets in the system.

Influence of nonlinearity to box-counting dimensions of spiral orbits for two-dimensional differential systems

This study focuses on spiral orbits approaching the origin of two-dimensional nonautonomous nonlinear systems. The main result explains that the fractal dimensions (box-counting dimensions) of spiral orbits of the systems on the phase plane can be derived from the power of the nonlinear term. The examples given show that when the coefficients are power functions, the balance between their power and the power of the nonlinear term determines the fractal dimension. In addition, some numerical simulations are also included.

Theory for Charge Density Wave and Orbital-Flux State in Antiferromagnetic Kagome Metal FeGe

We theoretically study the charge order and orbital magnetic properties of a new type of antiferromagnetic kagome metal FeGe. Based on first-principles density functional theory calculations, we study the electronic structures, Fermi-surface quantum fluctuations, as well as phonon properties of the antiferromagnetic kagome metal FeGe. It is found that charge density wave emerges in such a system due to a subtle cooperation between electron–electron interactions and electron–phonon couplings, which gives rise to an unusual scenario of interaction-triggered phonon instabilities, and eventually yields a charge density wave (CDW) state. We further show that, in the CDW phase, the ground-state current density distribution exhibits an intriguing star-of-David pattern, leading to flux density modulation. The orbital fluxes (or current loops) in this system emerge as a result of the subtle interplay between magnetism, lattice geometries, charge order, and spin-orbit coupling (SOC), which can be described by a simple, yet universal, tight-binding theory including a Kane–Mele-type SOC term and a magnetic exchange interaction. We further study the origin of the peculiar step-edge states in FeGe, which sheds light on the topological properties and correlation effects in this new type of kagome antiferromagnetic material.

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The geodesic orbit property is useful and interesting in itself, and it plays a key role in Riemannian geometry. It implies homogeneity and has important classes of Riemannian manifolds as special cases. Those classes include weakly symmetric Riemannian manifolds and naturally reductive Riemannian manifolds. The corresponding results for indefinite metric manifolds are much more delicate than in Riemannian signature, but in the last few years important corresponding structural results were proved for geodesic orbit Lorentz manifolds. Here we extend Riemannian and Lorentz results to trans-Lorentz nilmanifolds. Those are the geodesic orbit pseudo Riemannian manifolds M=G/H\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$M = G/H$$\\end{document} of signature (n-2,2)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$(n-2,2)$$\\end{document} such that a nilpotent analytic subgroup of G is transitive on M. For that we suppose that there is a reductive decomposition g=h⊕n(vector space direct sum) with[h,n]⊂n\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\mathfrak {g}}= {\\mathfrak {h}}\\oplus {\\mathfrak {n}}\ ext { (vector space direct sum) with } [{\\mathfrak {h}},{\\mathfrak {n}}] \\subset {\\mathfrak {n}}$$\\end{document} and n\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\mathfrak {n}}$$\\end{document} nilpotent. When the metric is nondegenerate on [n,n]\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$[{\\mathfrak {n}},{\\mathfrak {n}}]$$\\end{document} we show that n\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\mathfrak {n}}$$\\end{document} is abelian or 2-step nilpotent. That is the same result as for geodesic orbit Riemannian and Lorentz nilmanifolds. When the metric is degenerate on [n,n]\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$[{\\mathfrak {n}},{\\mathfrak {n}}]$$\\end{document} we show that n\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\mathfrak {n}}$$\\end{document} is a double extension of a geodesic orbit nilmanifold of either Riemannian or Lorentz signature.

Exploring the influence of bis-phosphine ligands on lanthanide complexes: A DFT study

This study employs density functional theory (DFT) calculation to investigate the bis-phosphine ligands interaction with lanthanide ions (La3+, Nd3+, Eu3+, Er3+ and Lu3+). Two distinct bridging modes are explored between two phosphine ligands: pyridine and methylene functional groups. The aim is to understand the structural, thermochemical, spectroscopic, and orbital properties of the bis-phosphine-Ln3+ complexes and compare the effects of different bridging modes. It is observed that bis-phosphine ligands form the most stable complexes with Er3+ and the least stable complexes with La3+, as evidenced by interaction energies, Gibb’s free energies and electrophilicity index values. Pyridine-bridged ligands form more stable complexes than methylene-bridged ligands, which is consistent with charge population analysis. Reduced density gradient analysis indicates the presence of strong hydrogen bond-like interactions between lanthanide ions and oxygen/nitrogen atoms of bis-phosphine complexes. Infrared spectra simulations reveal that Er3+ forms stronger bonds with oxygen atoms of bis-phosphine ligands than other lanthanide ions.

Enhanced orbital torque efficiency in nonequilibrium Ru50Mo50(0001) alloy epitaxial thin films

Epitaxial thin films of fully nonequilibrium hcp-Ru50Mo50(0001) nanoalloys were prepared as a chemically disordered alloy, in which the intrinsic spin Hall effect is expected to be negligible. Structural analyses confirmed the epitaxial growth and atomic scale alloying of the films. In contrast to a tiny torque efficiency (ξDL) of ∼0.4% for Ru50Mo50/CoFeB, the ξDL for the Ru50Mo50/Ni heterostructure reached ∼30% with a long-range relaxation length. The apparent dependence of ξDL on the ferromagnetic layer can be attributed to the orbital Hall effect (OHE). Interestingly, a smaller ξDL was observed for Ru/Ni, suggesting that the nonequilibrium Ru50Mo50 enhances its OHE. Furthermore, the enhanced ξDL is maintained by inserting a Ru layer between the Ru50Mo50 and Ni layers, showing orbital transport through Ru. This finding illustrates potential applications of nonequilibrium nanoalloy films in spin orbitronics and contributes to getting insights into the understanding of the interrelationships between nanostructures and orbital transport properties.

Orbital and Physical Characterization of Asteroid Dimorphos Following the DART Impact

The Double Asteroid Redirection Test (DART) mission impacted Dimorphos, the satellite of binary near-Earth asteroid (65803) Didymos, on 2022 September 26 UTC. We estimate the changes in the orbital and physical properties of the system due to the impact using ground-based photometric and radar observations, as well as DART camera observations. Under the assumption that Didymos is an oblate spheroid, we estimate that its equatorial and polar radii are 394 ± 11 m and 290 ± 16 m, respectively. We estimate that the DART impact instantaneously changed the along-track velocity of Dimorphos by −2.63 ± 0.06 mm s−1. Initially, after the impact, Dimorphos’s orbital period had changed by −32.7 minutes ± 16 s to 11.377 ± 0.004 hr. We find that over the subsequent several weeks the orbital period changed by an additional 34 ± 15 s, eventually stabilizing at 11.3674 ± 0.0004 hr. The total change in the orbital period was −33.25 minutes ±1.5 s. The postimpact orbit exhibits an apsidal precession rate of 6.7 ± 0.°2 day−1. Under our model, this rate is driven by the oblateness parameter of Didymos, J 2, as well as the spherical harmonics coefficients, C 20 and C 22, of Dimorphos’s gravity. Under the assumption that Dimorphos is a triaxial ellipsoid with a uniform density, its C 20 and C 22 estimates imply axial ratios, a/b and a/c, of about 1.3 and 1.6, respectively. Preimpact images from DART indicate Dimorphos’s shape was close to that of an oblate spheroid, and thus our results indicate that the DART impact significantly altered the shape of Dimorphos.

Orbital and Absolute Magnitude Distribution of Jupiter Trojans

Jupiter Trojans (JTs) librate about the Lagrangian stationary centers L4 and L5 associated with this planet on typically small-eccentricity and moderate-inclination heliocentric orbits. The physical and orbital properties of JTs provide important clues about the dynamical evolution of the giant planets in the early solar system, as well as populations of planetesimals in their source regions. Here we use decade-long observations from the Catalina Sky Survey (station G96) to determine the bias-corrected orbital and magnitude distributions of JTs. We distinguish the background JT population, filling smoothly the long-term stable orbital zone about L4 and L5 points and collisional families. We find that the cumulative magnitude distribution of JTs (the background population in our case) has a steep slope for H ≤ 9, followed by a moderately shallow slope until H ≃ 14.5, beyond which the distribution becomes even shallower. At H = 15 we find a local power-law exponent 0.38 ± 0.01. We confirm the asymmetry between the magnitude-limited background populations in L4 and L5 clouds characterized by a ratio 1.45 ± 0.05 for H < 15. Our analysis suggests an asymmetry in the inclination distribution of JTs, with the L4 population being tighter and the L5 population being broader. We also provide a new catalog of the synthetic proper elements for JTs with an updated identification of statistically robust families (9 at L4, and 4 at L5). The previously known Ennomos family is found to consist of two overlapping Deiphobus and Ennomos families.

Molecular Junctions for Terahertz Switches and Detectors.

Molecular electronics targets tiny devices exploiting the electronic properties of the molecular orbitals, which can be tailored and controlled by the chemical structure and configuration of the molecules. Many functional devices have been experimentally demonstrated; however, these devices were operated in the low-frequency domain (mainly dc to MHz). This represents a serious limitation for electronic applications, although molecular devices working in the THz regime have been theoretically predicted. Here, we experimentally demonstrate molecular THz switches at room temperature. The devices consist of self-assembled monolayers of molecules bearing two conjugated moieties coupled through a nonconjugated linker. These devices exhibit clear negative differential conductance behaviors (peaks in the current-voltage curves), as confirmed by ab initio simulations, which were reversibly suppressed under illumination with a 30 THz wave. We analyze how the THz switching behavior depends on the THz wave properties (power and frequency), and we benchmark that these molecular devices would outperform actual THz detectors.

Seismology of rubble-pile asteroids in binary systems

ABSTRACT The mutual gravitational interaction of binary asteroids, which make up approximately 15 per cent of the near-Earth asteroid (NEA) population, provides a continuous tidal force, creating ground motion. We explore the potential of kilometre-sized binary asteroids as targets for seismological studies of their interior structure. We use a numerical model wherein each body is constructed of discrete particles interacting via gravity and contact forces. The system's orbital properties are modelled based on those of typical binary NEAs: a secondary body orbits a primary body at a distance of a few to 10 primary radii, resulting in orbital periods of a few tens of hours. We varied the elastic moduli (stiffness) of the constituent particles and measured a strain of a few micrometres caused by the orbiting satellite. Over eight orbital periods, the acceleration of the strain vector along the primary body's equatorial axis indicates that tidally induced ground motion generated by a binary asteroid system is detectable by modern seismometers, like the instruments deployed on the InSight mission to Mars. Owing to the relatively short orbital period of the satellite – a mean of 25.8 h for known binary NEAs – only a modest mission lifetime would be required for a seismometer to adequately characterize an asteroid's interior through tidally induced deformation. Future deployment of seismometers on binary asteroids will allow for a detailed characterization of the structure of these objects.

A relativistic appearance of hotspots on an ultra-compact dark star

We depict the deflection of light near ultra-compact dark energy stars with a photon sphere, drawing inspiration from modern confirmations of general relativity. Utilizing the description of dark energy through a phantom scalar field, we model the spacetime outside the star using an exact dark energy solution metric. We provide a summary of the properties of photon orbits. Additionally, we illustrate the relativistic appearance of a hot spot on the surface of a dark energy star and investigate both the optical appearance of the surface and the star’s visual size on the screen of an asymptotic observer.

Constraints upon Functionals of the 1-Matrix, Universal Properties of Natural Orbitals, and the Fallacy of the Collins "Conjecture".

Reliability of quantum-chemical calculations based upon the density functional theory and its 1-matrix counterpart hinges upon minimizing the extent of empirical parameterization in the approximate energy expressions of these formalisms while imposing as many rigorous constraints upon them as possible. The recently uncovered universal properties of the natural orbitals facilitate the construction of such constraints for the 1-matrix functionals. The benefits of their employment in the validation of these functionals are vividly demonstrated by a critical review of the three incarnations of the so-called Collins conjecture. Although the incorporation of rigorous definitions of the correlation energy and entropy, and the identification of individual potential energy hypersurfaces as probable domains of its applicability turn the originally published unsubstantiated claim into a proper conjecture, the resulting formalism is found to be merely a conduit for incorporation of static correlation effects in electronic structure calculations that is unlikely to allow attaining chemical accuracy.

The TESS-Keck Survey. XVII. Precise Mass Measurements in a Young, High-multiplicity Transiting Planet System Using Radial Velocities and Transit Timing Variations

We present a radial velocity (RV) analysis of TOI-1136, a bright Transiting Exoplanet Survey Satellite (TESS) system with six confirmed transiting planets, and a seventh single-transiting planet candidate. All planets in the system are amenable to transmission spectroscopy, making TOI-1136 one of the best targets for intra-system comparison of exoplanet atmospheres. TOI-1136 is young (∼700 Myr), and the system exhibits transit timing variations (TTVs). The youth of the system contributes to high stellar variability on the order of 50 m s−1, much larger than the likely RV amplitude of any of the transiting exoplanets. Utilizing 359 High Resolution Echelle Spectrometer and Automated Planet Finder RVs collected as part of the TESS-Keck Survey, and 51 High-Accuracy Radial velocity Planetary Searcher North RVs, we experiment with a joint TTV-RV fit. With seven possible transiting planets, TTVs, more than 400 RVs, and a stellar activity model, we posit that we may be presenting the most complex mass recovery of an exoplanet system in the literature to date. By combining TTVs and RVs, we minimized Gaussian process overfitting and retrieved new masses for this system: (m b−g = 3.50−0.7+0.8 , 6.32−1.3+1.1 , 8.35−1.6+1.8 , 6.07−1.01+1.09 , 9.7−3.7+3.9 , 5.6−3.2+4.1 M ⊕). We are unable to significantly detect the mass of the seventh planet candidate in the RVs, but we are able to loosely constrain a possible orbital period near 80 days. Future TESS observations might confirm the existence of a seventh planet in the system, better constrain the masses and orbital properties of the known exoplanets, and generally shine light on this scientifically interesting system.

Electronic Structure of Actinyls: Orbital Properties.

A detailed analysis is presented for the covalent character of the orbitals in the actinyls: UO22+, NpO22+, and PuO22+. Both the initial, or ground state, GS, configuration and the excited configurations where a 3d electron is excited into the open valence, nominally the 5f shell, are considered. The orbitals are determined as fully relativistic, four component Dirac-Coulomb Hartree-Fock solutions. Several measures, which go beyond the commonly used population analyses, are used to characterize the covalent character of an orbital in order to obtain reliable estimates of the covalency. Although there are differences in the covalent character of the orbitals for the initial and excited configurations of the different actinyls, there is a surprising similarity in the covalent character for all of the states considered. This is true both between the initial and excited configurations as well as between the different actinyls. The analysis emphasizes the 5f covalent character in the closed shell bonding orbitals and the open shell antibonding orbitals since the focus is on characterizing orbitals needed in a many-body treatment of the actinyl wave functions. However, estimates are also made of the participation of the actinide 6d in the covalent bonding.

Theoretical study on a series of iridium(III) complexes with low-efficiency roll-off properties for application in OLEDs

To find a series of suitable materials for phosphorescent organic light-emitting diodes (OLEDs), in this paper, we design six phosphorescent Ir(III) complexes that have low-efficiency roll-off properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to study the properties of (1-methyl-3-phenyl-2H-1λ^4,3λ^4-benzodiazole [dfbmb])2Ir(acetylacetonate [acac]), (dfbmb)2Ir(picolinate [pic]), (dfbmb)2Ir((Z)-5-tert-butyl-N'-(trifluoroethanimidoyl)pyridine-2-carboximidamide [tptz]), (1-(4-fluorophenyl)-3-methyl-2H-1λ^4,3λ^4-benzodiazole [F-dfbmb])2Ir(acac), (F-dfbmb)2Ir(pic), and (F-dfbmb)2Ir(tptz). Here, the main ligands are dfbmb and F-dfbmb, while the auxiliary ligands are acac, pic, and tptz. The advantages of these complexes were analyzed in terms of electronic structure, frontier molecular orbital (FMO) properties, spectral properties, electron affinities, ionization potentials, and OLED display effect. We hope that our research will contribute to the development of the OLED industry.

Total mass slopes and enclosed mass constrained by globular cluster system dynamics

We study the total-mass density profiles of early-type galaxies (ETGs: ellipticals and lenticulars) with globular clusters (GCs) as kinematic tracers. The goal of this work is to probe the total mass distribution, parameterised with a double power-law profile, by constraining the parameters of the profile with a flexible modelling approach. To that end, we leverage the extended spatial distribution of GCs from the SLUGGS survey (⟨RGC, max⟩∼8 Re) in combination with discrete dynamical modelling. We use discrete Jeans anisotropic modelling in cylindrical coordinates to determine the velocity moments at the location of the GCs in our sample. Assuming a Gaussian line-of-sight velocity distribution (LOSVD) and a combination of informative and uninformative priors we use a Bayesian framework to determine the best-fit parameters of the total mass density profile and orbital properties of the GCs. We find that the choice of informative priors does not impact the enclosed mass and inner slope measurements. Additionally, the orbital properties (anisotropy and rotation of the dispersion-dominated GC systems) minimally impact the measurements of the inner slope and enclosed mass. A strong presence of dynamically-distinct subpopulations or low numbers of kinematic tracers can bias the results. Owing to the large spatial extent of the tracers our method is sensitive to the intrinsic inner slope of the total mass profile and we find ᾱ = −1.88 ± 0.01 for 12 galaxies with robust measurements. To compare our results with literature values we fit a single power-law profile to the resulting total mass density. In the radial range 0.1–4 Re our measured slope has a value of ⟨γtot⟩= − 2.22 ± 0.14 and is in good agreement with the literature. Due to the increased flexibility in our modelling approach, our measurements exhibit larger uncertainties, thereby limiting our ability to constrain the intrinsic scatter σγ.

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

The extension of conceptual density-functional theory (conceptual DFT) to include external electromagnetic fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its consequences on the reactivity of π-systems. Formaldehyde, H2CO, is considered as a prototypical example and current-density-functional theory (current-DFT) calculations are used to evaluate the electric dipole moment together with two principal local conceptual DFT descriptors, the electron density and the Fukui functions, which provide insight into how H2CO behaves chemically in a magnetic field. In particular, the symmetry properties of these quantities are analysed on the basis of group, representation, and corepresentation theories using a recently developed automatic program for symbolic symmetry analysis, QSYM2. This allows us to leverage the simple symmetry constraints on the macroscopic electric dipole moment components to make profound predictions on the more nuanced symmetry transformation properties of the microscopic frontier molecular orbitals (MOs), electron densities, and Fukui functions. This is especially useful for complex-valued MOs in magnetic fields whose detailed symmetry analyses lead us to define the new concepts of modular and phasal symmetry breaking. Through these concepts, the deep connection between the vanishing constraints on the electric dipole moment components and the symmetry of electron densities and Fukui functions can be formalised, and the inability of the magnetic field in all three principal orientations considered to induce asymmetry with respect to the molecular plane of H2CO can be understood from a molecular perspective. Furthermore, the detailed forms of the Fukui functions reveal a remarkable reversal in the direction of the dipole moment along the CO bond in the presence of a parallel or perpendicular magnetic field, the origin of which can be attributed to the mixing between the frontier MOs due to their subduced symmetries in magnetic fields. The findings in this work are also discussed in the wider context of a long-standing debate on the possibility to create enantioselectivity by external fields.

Synthesis and study sorption properties oligo(poly)-mer sorbents based on urea-formaldehyde and cyanuric acid

Using the Chem3D Pro program, some empirical and semi-empirical orbital properties of urea, formaldehyde, urea-formaldehyde and 1,1’,1”-((2,4,6-trioxo-1,3,5-triazinan-1,3,5-tri)-tris(methylene))triurea The length and angular relationships of the bonds, optimization and calculation of the energy of the molecule, quantum chemical calculations of the studied compounds using the MM2 method are shown. The resulting samples were examined using IR spectroscopy and X-ray phase analysis. Also, in this article, the dependence of the sorption of some d-metals on the sorbent based on cyanuric acid on the pH environment was studied and the results were presented. In sorption, the optimal pH size corresponds to the pH size of the formation of the acidocomplexes of the respective metals. Accordingly, the level of sorbation of the ions of the metals studied (SA+MFO (III)) in the sorbent increases in the following series: Mn (II) &lt; Fe (II) &lt; Co (II) &lt; Ni (II) &lt; Zn (II) &lt; Pb (II) &lt; Hg (II) &lt; Cd (II) &lt; Cu (II) &lt; Ag (I).