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Estimation of the Ultimate Strength of FRP Strips-to-Masonry Substrates Bond
PublikacjaFiber-Reinforced Polymers (FRP) were developed as a new method over the past decades due to their many beneficial mechanical properties, and they are commonly applied to strengthen masonry structures. In this paper, the Artificial Neural Network (ANN), K-fold Cross-Validation (KFCV) technique, Multivariate Adaptive Regression Spline (MARS) method, and M5 Model Tree (M5MT) method were utilized to predict the ultimate strength of...
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Enhancing the Effectiveness of the Diamond Metal Bond Instrument when Grinding High-Strength Materials
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Experimental-Numerical Analysis of the Effect of Bar Diameter on Bond in Pull-Out Test
PublikacjaBar diameter is one of the basic factors affecting bond behavior, which is still of interest due to opposing opinions regarding its effect on bond behavior in the pull-out test. This paper presents an experimental and numerical bond analysis of ribbed reinforcing bar in concrete. The aim was to experimentally evaluate the effect of bar diameter on the bond behavior in the pull-out test and to perform numerical simulations of the...
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Experiments and calibration of a bond-slip relation and efficiency factors for textile reinforcement in concrete
PublikacjaTextile reinforcement yarns consist of many filaments, which can slip relative each other. At modelling of the global structural behaviour, interfilament slip in the yarns, and slip between the yarns and the concrete can be considered by efficiency factors for the stiffness and strength of the yarns, and by applying a bond-slip relation between yarns and concrete. In this work, an effective and robust method for calibration of...
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The cement-bone bond is weaker than cement-cement bond in cement-in-cement revision arthroplasty. A comparative biomechanical study
PublikacjaThis study compares the strength of the native bone-cement bond and the old-new cement bond under cyclic loading, using third generation cementing technique, rasping and contamination of the surface of the old cement with biological tissue. The possible advantages of additional drilling of the cement surface is also taken into account. Femoral heads from 21 patients who underwent a total hip arthroplasty performed for hip arthritis...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublikacjaThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Load-carrying capacity of axially loaded concrete-filled steel tubular columns made of thin tubes
PublikacjaAn experimental investigation was conducted on 30 CFST columns. An influence of the following factors on load-carrying capacity of the investigated columns was analyzed: the column slenderness (l1 = 42, l2 = 27 and l3 = 15), the tube thickness (the reinforcement ratio was equal to 4% or 6%), the way of applying the load to CFST columns (through the concrete core or through the entire cross-section), the bond strength between a...
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublikacjaIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Textile reinforced concrete members subjected to tension, bending, and in-plane loads: Experimental study and numerical analyses
PublikacjaTextile reinforced concrete has raised increasing research interest during the last years, mainly due to its potential to be used for freeform shell structures involving complex load situations. Yet, most experimental work has focused on test setups with primarily uniaxial loading. In the current work, such setups are complemented with a novel test setup of deep beams, including in-plane bending and shear. Further, nonlinear finite...
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Influence of compaction effectiveness on interlayer bonding of asphalt layers
PublikacjaThe paper presents the results of research on the interlayer bonding of asphalt layers compacted in the laboratory and in the field. To measure the interlayer bonding at a temperature of 20°C the Leutner test apparatus was used and load was applied at a rate of 50 mm/minute. Three types of interlayer interfaces were tested: no tack coat and tack coats made of two types of the pure bitumen emulsions. Four compaction techniques were...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Preparation and Characterization of Films Based on Disintegrated Bacterial Cellulose and Montmorillonite
PublikacjaThe food packaging materials from natural polymers including polysaccharides offer an ecologically important alternative to commonly used synthetic, non-biodegradable counterparts. The purpose of this work was to modify of bacterial cellulose (BC) leading to the improvement of its functional properties in terms of use as a food packaging material. Effects of disintegration of BC and addition of montmorillonite (MMT) on its water...
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Hydration of Oxometallate Ions in Aqueous Solution
PublikacjaThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Determination of binder-aggregate adhesion by contact angle measurement
PublikacjaThe key factor in asphalt pavement durability, especially in the presence of water, is adhesion of the bituminous binder to mineral aggregates. There are currently no standard laboratory test procedures that can quickly and accurately measure the strength of the interaction (bond) between the binder and aggregate. In this regard, to evaluate the adhesion force measurements based on the contact angle between the binder and the aggregate...
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3D X-ray Micro-CT Analysis of Rebar Corrosion in Reinforced Concrete Subjected to a Chloride-Induced Environment
PublikacjaThe paper presents experimental investigations of the concrete cover protective ability to coun-teract rebar corrosion in reinforced concrete cubes. To study and quantify the consequences of corrosion a reinforced concrete sample was subjected to chloride-induced environment in order to get corroded and combined with un-corroded sample. Chloride-accelerated technique can in-duce a high degree of corrosion within at a controlled...
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Ranking of Heterogeneous Catalysts Metals by Their Greenness
PublikacjaCatalysis is very important process in industry and laboratory practice, especially from the point of green chemistry principles. However, eco-friendly character of heterogeneous catalysts, containing transition metal components has not been evaluated, yet. Therefore, we perform a comprehensive assessment of 18 heterogeneous metal catalysts (Pd, Pt, V, Co, Ni, Mo, Ru, Mn, Au, Cu, Cd, Zr, Fe, Rh, Ir, Sn, Zn, Ag) using multicriteria...
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Mechanisms of Damage to DNA Labeled with Electrophilic Nucleobases Induced by Ionizing or UV Radiation
PublikacjaHypoxia—a hallmark of solid tumors—makes hypoxic cells radioresistant. On the other hand, DNA, the main target of anticancer therapy, is not sensitive to the near UV photons and hydrated electrons, one of the major products of water radiolysis under hypoxic conditions. A possible way to overcome these obstacles to the efficient radio- and photodynamic therapy of cancer is to sensitize the cellular DNA to electrons and/or ultraviolet...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Tests of bond between concrete and steel bars – literature background and program of own research
PublikacjaThis article deals with the issue of the bond between concrete and reinforcement. The bond is crucial for reinforced concrete elements because it is possible to transfer forces (stresses) from concrete to the reinforcement. Basic information related to the cooperation of concrete and rebars was recalled in the article. Selected issues concerning theoretical and numerical analysis as well as experiments of the bond phenomenon were...
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Role of the disulfide bond in stabilizing and folding of the fimbrial protein DraE from uropathogenic Escherichia coli
PublikacjaDr fimbriae are homopolymeric adhesive organelles of uropathogenic Escherichia coli composed of DraE subunits, responsible for the attachment to host cells. These structures are characterized by enormously high stability resulting from the structural properties of an Ig-like fold of DraE. One feature of DraE and other fimbrial subunits that makes them peculiar among Ig-like domain-containing proteins is a conserved disulfide bond...
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A non-linear direct peridynamics plate theory
PublikacjaIn this paper a direct non-local peridynamics theory for thin plates is developed. Peridynamic points are assumed to behave like rigid bodies with independent translation and finite rotation degrees of freedom. The non-local mechanical interaction between points is characterized by force and moment vectors. The balance equations including the linear momentum, the angular momentum and the energy are presented. Peridynamic deformation...
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Activation of N2O and SO2 by the P–B Bond System. Reversible Binding of SO2 by the P–O–B Geminal Frustrated Lewis Pair
PublikacjaHerein, we present the first transformation of borylphosphine into borylphosphinite using nitrous oxide. Borylphosphine reacts with N2O via insertion of a single oxygen atom into the P−B bond and formation of a P−O−B bond system. Borylphosphine and borylphosphinite capture SO2 and activate it in an irreversible and reversible manner, respectively.
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Computational algorithm for the analysis of mechatronic systems with distributed parameter elements
PublikacjaThe paper presents a systematic computational package for analysis of complex systems composed of multiple lumped and distributed parameter subsystems. The algorithm is based on the transfer function method (DTFM). With this algorithm, a bond graph technique for the modelling is developed to simplify computations. Analysis of different systems requires only changing the inputs data in the form of the bond graph diagram
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Modelling of Mechatronic Systems with Distributed Parameter Components
PublikacjaThe paper presents an uniform, port-based approach to modelling of both lumped and distributed parameter systems. Port-based model of distributed system has been defined by application of the bond graph methodology and the distributed transfer function method (DTFM). The proposed method of modelling enables to formulate input data for computer analysis by application of the DTFM. The computational package for the analysis of complex...
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Guided wave propagation for assessment of adhesive bonding between steel and concrete
PublikacjaAdhesive bonding is becoming more increasingly important in joining of structural elements. In civil engineering, there is a growing interest in connection by adhesive bonding in steel-concrete flexural members. This study concerns the guided wave propagation technique applied to condition assessment of an adhesive connection between a steel member and a concrete beam. Various states of degradation were considered by producing...
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Supramolecular Synthesis Based on a Combination of Se···N Secondary Bonding Interactions with Hydrogen and Halogen Bonds
PublikacjaExamination of the solid state structures of 2,1,3-benzoselenadiazole complexes with hydrogen or halogen bond donors has demonstrated that the 2,1,3-benzoselenadiazole molecules preferably form centrosymmetric dimers with use of [Se–N]2 supramolecular synthon, whereas the two remaining nitrogen atoms not involved in the [Se–N]2 supramolecular interactions can act as acceptors of hydrogen or halogen bonds. Cocrystallization of selenadiazoles...
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1,3-Di-<i>n</i>-butylthiourea
PublikacjaIn the title compound, C9H20N2S, the n-butyl groups are in syn and anti positions in relation to the C=S bond. In the crystal, two molecules are connected by two N-H···S=C hydrogen bonds into a centrosymmetric dimer. Another N-H···S=C hydrogen bond links the dimers, forming layers with a hydrophilic interior and a hydrophobic exterior, which spread across the (100) plane. Interlacing of the...
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Software tool for modelling of mechatronic systems with elastic continua
PublikacjaThe paper presents a systematic computational package for modelling and analysis of complex systems composed of multiple lumped and distributed parameter subsystems. The constructed computer program enables the frequency domain analysis of a class of linear systems and to obtain reduced order model in the form of bond graph. Obtained modal bond graph can be directly exported into 20-Sim package to further processing including nonlinear...
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N-phosphonomethylglycine utilization by the psychrotolerant yeast Solicoccozyma terricola M 3.1.4.
PublikacjaSolicoccozymaterricolaM 3.1.4., the yeast strain isolated from soil sample from blueberry cultivation in MiedzyrzecPodlaski in Poland, is capable to split of phosphorus to nitrogen and nitrogen to carbon bonds inN-phosphono-methylglycine (PMG, glyphosate). The biodegradation process proceeds in the phosphate-independent manner. Itis the first example of a psychrotolerant yeast strain able to degrade PMGviaCeN bond cleavage accompanied...
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Recent developments in disulfide bond formation
PublikacjaThis review summarizes the recent developments of disulfide bond formation with variety of reagents. The scope and limitation of the presented methods is discussed. The syntheses of unsymmetrical disulfides are highlighted in order to present the most versatile achievements.
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VALUATION OF EMBEDDED OPTIONS IN NON-MARKETABLE CALLABLE BONDS: A NEW NUMERICAL APPROACH
PublikacjaThe issue of how to price options embedded in callable bonds has attracted a lot of interest over the years. The usual bond valuation methods rely on yield curves, risk premium, and other parameters to estimate interest rates used in discounted cash flow calculations. The option to retire the bond is, however, neglected in the standard pricing models, causing a systematic overvaluation of callable bonds. In the event of a decline...
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Bis(diisopropylammonium) thiosulfate and bis(tert-butylammonium) thiosulfate
PublikacjaTwo new dialkylammonium thiosulfates, namely bis(diisopropylammonium) thiosulfate, 2C6H16N+S2O3 2-, (I), and bis(tert-butylammonium) thiosulfate, 2C4H12N+S2O3 2-, (II), have been characterized. The secondary ammonium salt (I) crystallizes with Z = 4, while the primary ammonium salt (II), with more...
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Modelling and analysis of beam/bar structure by application of bond graphs
PublikacjaThe paper presents an uniform, port-based approach to modelling of beam/bar systems (trusses). Port-based model of such distributed parameter system has been defined by application of the bond graph methodology and the distributed transfer function method (DTFM). The proposed method of modelling enables to formulate input data for computer analysis by application of the DTFM. The constructed computational package enables the frequency...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublikacjaSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
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Enhanced boron doping of thin diamond films grown in deuterium-rich microwave plasma
PublikacjaThe boron-doped diamond thin films were growth in deuterium rich microwave plasma in CVD process. The mechanism of influence of plasma composition on boron doping level was studied using optical emission spectroscopy. Deuterium rich plasma results in an increased dissociation of B2H6 precursor and intense boron-radicals' production. In consequence, a higher doping level of diamond films was observed by means of Laser Induced Breakdown...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublikacjaTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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Monosubstituted hydrazone β-cyclodextrin derivatives for pH-sensitive complex formation with aromatic drugs
PublikacjaA new and convenient synthetic pathway was developed to produce monosubstituted cyclodextrins with high yields. Each of the β-cyclodextrin derivatives described in this work has an aromatic substituent connected with cyclodextrin core by a pH-sensitive hydrazone linker and a carbon chain. Carbon chains differ in lengths having one or three carbon atoms. The correlation between water solubility and linker length was determined using...
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A review of amide bond formation in microwave organic synthesis
PublikacjaMicrowave-Assisted Organic Synthesis (MAOS) is one of the most current trends in organic chemistry. Herein, both the most popular and new approaches in microwave-syntheses of very important linkage in Nature - amide bond - are overviewed and compared with conventional synthetic routes.
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure
PublikacjaDeep eutectic solvents (DESs) became an object of a great interest as an alternative to ionic liquids (ILs) and commonly used in CO2 capture amine solutions. In the present study, five different DESs based on 3-amino-1-propanol as physical-chemical CO2 absorbents were used. The composition was chosen in order to estimate the effects of hydrogen bond acceptor:hydrogen bond donor (HBA:HBD) molar ratio, anion type and length of alkyl...
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Monomeric Triphosphinoboranes: Intramolecular Lewis Acid–Base Interactions between Boron and Phosphorus Atoms
PublikacjaHerein, we present the synthesis of the first fully characterized monomeric triphosphinoboranes. The simple reaction of boron tribromide with three equivalents of bulky lithium phosphide tBu2PLi yielded triphosphinoborane (tBu2P)3B. Triphosphinoboranes with diversified phosphanyl substituents were obtained via a two-step reaction, in which isolable bromodiphosphinoborane (tBu2P)2BBr is first formed and then reacts with one equivalent...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublikacjaNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublikacjaIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Activation of the C=P bond in phosphanylphosphaalkenes C=P–P bond system) in the reaction with nucleophilic reagents: MeLi, nBuLi and tBuLi
PublikacjaThree reactions of phosphanylphosphaalkene (1) with nucleophiles were performed to activate the diphosphorus monomer. We observed similar results in the reactions with MeLi and nBuLi, in which the P–P bond is cleavaged and triphosphorus systems [P(Me)2–CH(biph)–CH(biph)–P–(PtBu 2)]- (1a'') and [P(nBu)2–CH(biph)–CH(biph)–P–(PtBu 2)]- (1b''), respectively, are formed depending on the nucleophilic reagent (biph ¼ biphenyl). In the...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublikacjaDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublikacjaDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Resonances and Dissociative Electron Attachment in HNCO
PublikacjaIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...