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Wyniki wyszukiwania dla: aryl/aryl stacking
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Migration time shift of analytes in micellar electrokinetic chromatography induced by stacking
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Stacking and rotation-based technique for machine learning classification with data reduction
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Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons
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Sample Concentration of Charged Small Molecules and Peptides in Capillary Electrophoresis by Micelle to Cyclodextrin Stacking
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Supramolecular Assemblies of Hydrogen Bonded Carboxylic Acid Dimers Mediated by Phenyl-Pentafluorophenyl Stacking Interactions.
PublikacjaKwas pentafluorobenzoesowy tworzy heterodimery z kwasami benzoesowym i 2,4,6-trimetylobenzoesowym w wyniku oddziaływań typu pi-pi reszt fenylowych i pentafluorofenylowych. Otrzymane kokryształy wymienionych kwasów z 1,4-bisarylobutadiynami zawierały homodimery tworzone przez cząsteczki kwasów, pomiędzy którymi znajdowały się cząsteczki diarylodiacetylenów.
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An Approach to Data Reduction for Learning from Big Datasets: Integrating Stacking, Rotation, and Agent Population Learning Techniques
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publikacja1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Electrochemical synthesis of 2D copper coordination-polymers: Layer-stacking deviation induced by the solvent and its effect on the adsorptive properties
PublikacjaA 2D Cu-based Metal-Organic Framework (MOF), namely copper-terephthalate (Cu(1,4-BDC)), was successfully synthesized by electrochemical method for effective methylene blue (MB) sorption from aqueous solutions. The composition, morphology, and the presence of functional groups in the obtained material were verified by Fourier Transform Infrared spectroscopy (FTIR), Powder X-Ray Diffraction (PXRD), Thermal (TGA), and Elemental (EA)...
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A Family of Pb-based Superconductors with Variable Cubic to Hexagonal Packing
PublikacjaWe describe three previously unreported superconductors, BaPb3, Ba0.89Sr0.11Pb3, and Ba0.5Sr0.5Pb3. These three materials, together with SrPb3, form a distinctive isoelectronic family of intermetallic superconductors based on the stacking of Pb planes, with crystal structures that display a hexagonal to cubic perovskite-like progression, as rarely seen in metals. The superconducting transition temperatures (Tc) are similar for...
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1,3-Dibenzylimidazolidine-2-thione
PublikacjaW strukturze 1,3-Dibenzylimidazolidino-2-tionu w ciele stałym pierścień imidazolidy występuje w konformacji skręconej (Twisted). Stwierdzono obecność oddziaływań międzycząsteczkowych (typu π-π stacking) pomiędzy pierścieniami fenylowymi reszt benzylowych.
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Spatio-temporal filtering for determination of common mode error in regional GNSS networks
PublikacjaThe spatial correlation between different stations for individual components in the regional GNSS networks seems to be significant. The mismodelling in satellite orbits, the Earth orientation parameters (EOP), largescale atmospheric effects or satellite antenna phase centre corrections can all cause the regionally correlated errors. This kind of GPS time series errors are referred to as common mode errors (CMEs). They are usually...
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Complex multidisciplinary optimization of turbine blading systems
PublikacjaThe paper describes the methods and results of direct optimization of turbine blading systems using a software package Opti_turb. The final shape of the blading is obtained from minimizing the objective function, which is the total energy loss of the stage, including the leaving energy. The current values of the objective function are found from 3D RANS computations (from a code FlowER) of geometries changed during the process...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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4-[(tert-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1H)-one
PublikacjaThe title compound, C19H28O5Si, was obtained in the reaction of 1,3-dihydro-4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-5-(prop-2-enyl)isobenzofuran with meta-chloroperbenzoic acid. This reaction is one of the stages of the total synthesis of mycophenolic acid, which we attempted to modify. The title compound forms crystals with only weak intermolecular interactions. The strongest stacking interaction is found between...
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Continuum models for pantographic blocks with second gradient energies which are incomplete
PublikacjaWe postulate a deformation energy for describing the mechanical behavior of so called pantographic blocks, that is bodies constituted by stacking of layers of pantographic sheets. We remark that the pantographic effect is limited in the plane of pantographic sheets and therefore only the second derivatives of transverse displacements along the pantographic fibers appear in the chosen deformation energy. We use this novel energy...
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Investigation of noises in the EPN weekly time series
PublikacjaThe constantly growing needs of permanent stati ons’ velocities users cause their stability level to increase. To this research we included more than 150 stations located across Europe operating within the EUREF Permanent Network (EPN) w ith weekly changes in the ITRF2005 reference frame. The obvious long-range dependencies in the stochastic part of GPS time series were p roven by Ljung-Box...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublikacjaSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublikacjaThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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Bis(ammonium) Zoledronate Dihydrate
PublikacjaNeutralization of 2-(1-imidazole)-1-hydroxyl-1,1`-ethylidenediphosphonic acid (zoledronic acid) by an excess of ammonia yielded bis(ammonium) zoledronate dihydrate, {C5H8N2O7P2 2−, 2(H4N+), 2(H2O)}. The product is readily soluble in water and forms monocrystals for which the X-ray structural analysis was carried out. The zoledronic anion is of double negative charge due to deprotonation of three P–OH groups and protonation of the...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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Volumetric incorporation of NV diamond emitters in nanostructured F2 glass magneto-optical fiber probes
PublikacjaIntegration of optically-active diamond particles with glass fibers is a powerful method of scaling diamond's magnetic sensing functionality. We propose a novel approach for the integration of diamond particles containing nitrogen-vacancy centers directly into the fiber core. The core is fabricated by stacking the preform from 790 soft glass canes, drawn from a single rod dip-coated with submicron diamond particles suspended in...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublikacjaIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublikacjaIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Thermal Transitions and Structural Characteristics of Poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) Polypseudorotaxane and Polyrotaxane Thin Films
PublikacjaHerein, we report the thermal transitions and structural properties of poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) pseudopolyrotaxane (PEDOT∙CB7-PS) and polyrotaxane (PEDOT∙CB7-PR) thin films compared with those of pristine PEDOT. The structural characteristics were investigated by using variable-temperature spectroscopic ellipsometry (VTSE), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and atomic force...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublikacjaIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublikacjaA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublikacjaWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Ultrasound-assisted heterogeneous activation of persulfate and peroxymonosulfate by asphaltenes for the degradation of BTEX in water
PublikacjaThis study investigated – for the first time - the simultaneous degradation of benzene, toluene, ethylbenzene and o-xylene (BTEX) by persulfate (PS) and peroxymonosulfate (PMS) activated by asphaltenes (Asph) under ultrasound (US) irradiation. Advantageous properties such as high thermal stability, low production cost and extensive availability make asphaltenes as an appealing carbonaceous material for heterogeneous catalysis....
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Development of Intelligent Road Signs with V2X Interface for Adaptive Traffic Controlling
PublikacjaThe objective of this paper is to present a practical project of intelligent road signs, under which a series of new products for the regulation of traffic is being created. The engineering part of the project, described in this paper, was preceded by a series of experimental studies, the results of which were described in another paper accepted for publication at the MTS-ITS conference 2019, entitled "Comparative study on the effectiveness...
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Lead In drinking water: Adsorption method and role of zeolitic imidazolate frameworks for its remediation: A review
PublikacjaDue to various characteristics properties lead(II) metal is utilized in many applications like lead ion batteries, water pipes, ammunition and paints. For this reason, concentration of lead(II) ions in water is increasing days by days which is alarming for water pollution. Water pollution is a major problem worldwide which affects biosphere badly, and causes continuous reduction of accessible sources of fresh water and ground water, available...
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Influence of windsurfing fin stiffness distribution on the lift-drag characteristics
PublikacjaThis article addresses the problem of determining the hydromechanical loads generated by flexible hydrofoils. The research was done on the example of the composite windsurfing fin for the RS:X monotype class. Despite the assumption of fins identity, everyday practice showed that variations of mechanical properties occur and strongly affect their performance. Therefore, we decided to study the differences between the windsurfing...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublikacjaShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Intelligent Decision Forest Models for Customer Churn Prediction
PublikacjaCustomer churn is a critical issue impacting enterprises and organizations, particularly in the emerging and highly competitive telecommunications industry. It is important to researchers and industry analysts interested in projecting customer behavior to separate churn from non‐churn consumers. The fundamental incentive is a firm’s intent desire to keep current consumers, along with the exorbitant expense of gaining new ones....
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Microseismic Monitoring of Hydraulic Fracturing - Data Interpretation Methodology With an Example from Pomerania
PublikacjaMicroseismic monitoring is a method for localizing fractures induced by hydraulic fracturing in search for shell gas. The data is collected from an array of geophones deployed on the surface or underground. Ground vibrations are recorded and analysed for fracture location, magnitude and breakage mechanism. For successful microseismic monitoring one need a velocity model of underlying formations. The model is further tuned with...
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Medium-sized cyclic bis(anisylphosphonothioyl)- disulfanes and their corresponding cyclic sulfane-structures and most characteristic reactions
PublikacjaCyclic 8-, 9-, 10-, and 12-membered bis(anisylphosphonothioyl)disulfanes were synthesized. Next, structurally related 7 to 9-membered cis and trans sulfanes were isolated as a result of sulfur atom extrusion from the parent cyclic disulfanes. The results of the desulfurization of the disulfanes were compared to the results obtained for desulfurization of the respective bis(anisylphosphodithioates). Cyclic disulfanes predominantly...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...