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Search results for: HALOGEN BONDS
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Reductive cleavage of the halogen-phosphorus and sulfur-phosphorus bonds with alkali metals
PublicationBadano redukcję chlorków kwasów tiofosforowych za pomocą: sodu lub potasu w ciekłym amoniaku i za pomocą antracenidku oraz naftalenidku potasu. Związki te ulegają, co wykazano, szybkiej redukcji do anionów >P-S- a te mogą być efektywnie utleniane siarką elementarną w ciekłym amoniaku.
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Supramolecular Synthesis Based on a Combination of Se···N Secondary Bonding Interactions with Hydrogen and Halogen Bonds
PublicationExamination 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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Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
PublicationThis article presents crystal structures of chalcogenadiazolecarboxylic acids bearing both a hydrogen and a chalcogen bond donor. The selected molecules varied in the size of the aromatic unit, the chalcogen atom and/or the position of the carboxyl group in the core structure. The most common synthons in their lattice are "R" _"2" ^"2" (8) self-complementary acid dimers or four-membered [Ch···N]2 rings. Supramolecular synthons...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Halogen bonded polypseudorotaxanes based on a pillar[5]arene host
PublicationTwo crystalline supramolecular polypseudorotaxanes were obtained by combining permethylated pillar[5]arene as a macrocyclic wheel with 1,4-bis(1-imidazolyl)butane and 1,4-bis(iodoethynyl)benzene or 1,4-diiodo-1,3-butadiyne linked by C–I⋯N halogen bonds and creating a polyrotaxane axis. The resulting highly ordered supramolecular arrays were characterized by X-ray crystallography.
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Wykorzystanie wiązań niekowalencyjnych do otrzymywania jedno- i dwuskładnikowych struktur supramolekularnych
PublicationPrzedstawiona rozprawa doktorska dotyczy badań nad wykorzystaniem oddziaływań międzycząsteczkowych do projektowania i syntezy uporządkowanych struktur krystalicznych, ze szczególnym uwzględnieniem wiązań halogenowych i chalkogenowych jako stosunkowo nowych i bardzo atrakcyjnych z punktu widzenia inżynierii kryształu. Praca podzielona jest na kilka części. Pierwsza z nich stanowi wstęp teoretyczny obejmujący opis, założenia oraz...
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Induction of chirality in 4,4'-azopyridine by halogen-bonding interaction with optically active ditopic donors
PublicationOptically active ditopic halogen bond donors bearing two 4-iodotetrafluorophenyl groups were obtained by reaction of chiral diols with iodopentafluorobenzene. Co-crystallization of these donors with anti-4,4′-azopyridine afforded binary complexes containing infinite chains of the alternating component molecules connected by halogen bonds. The solid state CD measurements confirmed that complexation induces optical activity of the...
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Reactions of parylenes with double bonds: An ab initio study
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Escherichia coli - zapomniany patogen posocznic
PublicationPrzedstawiono próbę retrospektywnej analizy częstości występowania bakteriemii Gram-ujemnych, wywołanych przez E. coli u chorych hospitalizowanych w ośmiu grupach oddziałów klinicznych SPSK1 ACK AM w Gdańsku w latach 2002-2004. Dokonano oceny częstości występowania bakteriemii o etologii E. coli, liczby zgonów związanych bezpośrednio z posocznicą, analizy potencjalnych wrót zakażenia oraz analizy lekowrażliwości szczepów E. coli...
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Photocatalytic activity of solvothermal prepared BiOClBr with imidazolium ionic liquids as a halogen sources in cytostatic drugs removal
PublicationIn this work, the BiOClBr, as a new family of bismuth based semiconductors, was successfully applied to remove of cytostatic drugs from water under UV-Vis light irradiation. BiOCl, BiOBr and BiOClBr were synthesized using two steps solvothermal method in glycerol. The inorganic salts (KCl and KBr) and 1-butyl-3-metylimidazolium chloride (BmimCl) and 1-butyl-3-metylimidazolium bromide (BmimBr) ionic liquids (ILs) were used as the...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublicationSelenium 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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Bounds on isolated scattering number
PublicationThe isolated scattering number is a parameter that measures the vulnerability of networks. This measure is bounded by formulas de- pending on the independence number. We present new bounds on the isolated scattering number that can be calculated in polynomial time.
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Bounds on isolated scattering number
PublicationThe isolated scattering number is a parameter that measures the vulnerability of networks. This measure is bounded by formulas de- pending on the independence number. We present new bounds on the isolated scattering number that can be calculated in polynomial time.
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The real alternative? A comparison of German real estate returns with bonds and stocks
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ARCHITECTURAL STRATEGIES THAT PROMOTE CREATION OF SOCIAL BONDS WITHIN ECO-NEIGHBOURHOODS
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Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D molecular assemblies through halogen bonding and aryl-perfluoroaryl interactions
PublicationWspółkrystalizacja pentafluorojodobenzenu z metylowymi pochodnymi pirydyny prowadzi do powstania heterodimerów stabilizowanych wiązaniem halogenowym C-I...N, które organizują się w dwuwymiarowe struktury typu brick-wall, utrzymywane oddziaływaniami pi-pi pomiędzy jednostkami arylowymi i perfluoroarylowymi.
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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Frequency bands selection of the Portevin-LeChatelier
PublicationEfekt Portevina-LeChateliera ujawnia się w postaci skokowych zmian naprężenia w trakcie procesu odkształcenia próbek pewnych stopów. Zjawisko PLC występuje w kilku odmianach charakteryzujących się istotnymi różnicami zarówno w przestrzennym rozkładzie pasm odkształcenia jak też przebiegu krzywej naprężeniowej. Przebiegi odpowiadające różnym odmianom serration charakteryzują się odmiennymi właściwościami rozkładu energetycznego...
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VALUATION OF EMBEDDED OPTIONS IN NON-MARKETABLE CALLABLE BONDS: A NEW NUMERICAL APPROACH
PublicationThe 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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From phosphanylphosphaalkenes to coordination copper and silver polymers containing P–P bonds
PublicationThis study was focused on the activation of the C[double bond, length as m-dash]P bond via reactions of Ph2C[double bond, length as m-dash]P-PtBu2 (1) with 1,6-hexanediol and selected dithiols (1,4-butanedithiol, 1,4-benzenedithiol and 1,4-benzenedimethanethiol). These reactions proceed according to a 1,2-addition mechanism, providing new compounds with formulas {(Ph)2(H)C-P-PtBu2}{μ2-(O-(CH2)6-O)}{tBu2P-P-C(H)(Ph)2} (2), {(Ph)2(H)C-P-PtBu2}{μ2-(S-(CH2)4-S)}{tBu2P-P-C(H)(Ph)2}...
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Noncryogenic Synthesis of Functionalized 2-Methoxypyridines by Halogen-Magnesium Exchange Using Lithium Dibutyl(isopropyl)magnesate(1-) and Lithium Chloride
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Investigation ofcis/trans ratios of peptide bonds in AVP analogues containingN-methylphenylalanine enantiomers
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The Impact of Long-Time Chemical Bonds in Mineral-Cement-Emulsion Mixtures on Stiffness Modulus
PublicationDeep cold in-place recycling is the most popular method of reuse of existing old and deteriorated asphalt layers of road pavements. In Poland, in most cases, the Mineral-Cement-Emulsion mixture technology is used, but there are also applications combining foamed bitumen and cement. Mineral-Cement-Emulsion mixtures contain two different binding agents – cement as well as asphalt from the asphalt emulsion. Asphalt creates asphalt...
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The Idea of Using Adhesive Bonds in Shaping of Cold-formed Thin-walled Beam-columns
PublicationThe chapter concerns the idea of using adhesive bonds in the shaping of cold-formed thin-walled beam-columns. The idea of adhesive-bonded connections is not new but is unlikely to have been used in the design and shaping of thin-walled beam-columns in civil engineering up to date. Metal bar structures, including (due to economic reasons) thin-walled structures, are the most common and effective means to build engineering superstructures/loadbearing...
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Frequency bands selection of the Portevin–LeChatelier effect
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Bounds on the Cover Time of Parallel Rotor Walks
PublicationThe rotor-router mechanism was introduced as a deterministic alternative to the random walk in undirected graphs. In this model, a set of k identical walkers is deployed in parallel, starting from a chosen subset of nodes, and moving around the graph in synchronous steps. During the process, each node maintains a cyclic ordering of its outgoing arcs, and successively propagates walkers which visit it along its outgoing arcs in...
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Bounds on the vertex-edge domination number of a tree
PublicationA vertex-edge dominating set of a graph $G$ is a set $D$ of vertices of $G$ such that every edge of $G$ is incident with a vertex of $D$ or a vertex adjacent to a vertex of $D$. The vertex-edge domination number of a graph $G$, denoted by $\gamma_{ve}(T)$, is the minimum cardinality of a vertex-edge dominating set of $G$. We prove that for every tree $T$ of order $n \ge 3$ with $l$ leaves and $s$ support vertices we have $(n-l-s+3)/4...
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A survey on known values and bounds on the Shannon capacity
PublicationIn this survey we present exact values and bounds on the Shannon capacity for different classes of graphs, for example for regular graphs and Kneser graphs. Additionally, we show a relation between Ramsey numbers and Shannon capacity.
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Bounds on the cover time of parallel rotor walks
PublicationThe rotor-router mechanism was introduced as a deterministic alternative to the random walk in undirected graphs. In this model, a set of k identical walkers is deployed in parallel, starting from a chosen subset of nodes, and moving around the graph in synchronous steps. During the process, each node successively propagates walkers visiting it along its outgoing arcs in round-robin fashion, according to a fixed ordering. We consider...
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Recent developments in disulfide bond formation
PublicationThis 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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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
PublicationBy 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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Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
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Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublicationNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Hydrogen Bonds in Blends of Poly(N-isopropylacrylamide), Poly(N-ethylacrylamide) Homopolymers, and Carboxymethyl Cellulose
PublicationRecently, it was reported that the physical crosslinking exhibited by some biopolymers could provide multiple benefits to biomedical applications. In particular, grafting thermoresponsive polymers onto biopolymers may enhance the degradability or offer other features, as thermothickening behavior. Thus, different interactions will affect the different hydrogen bonds and interactions from the physical crosslinking of carboxymethyl...
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Gαi-derived peptide binds the µ-opioid receptor
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The anthropogenic pollutants in urban ponds based on the example of Słupsk
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Tight bounds on global edge and complete alliances in trees
PublicationIn the talk the authors present some tight upper bounds on global edge alliance number and global complete alliance number of trees. Moreover, we present our NP-completeness results from [8] for global edge alliances and global complete alliances on subcubic bipartite graphs without pendant vertices. We discuss also polynomial time exact algorithms for finding the minimum global edge alliance on trees [7] and complete alliance...
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The cement-bone bond is weaker than cement-cement bond in cement-in-cement revision arthroplasty. A comparative biomechanical study
PublicationThis 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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Activation of the C=P bond in phosphanylphosphaalkenes C=P–P bond system) in the reaction with nucleophilic reagents: MeLi, nBuLi and tBuLi
PublicationThree 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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Tighter bounds on the size of a maximum P3-matching in a cubic graph
PublicationW pracy pokazano, że największe P3-skojarzenie dla dowolnego grafu o n>16 wierzchołkach składa się z przynajmniej 117n/152 wierzchołków.
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Efficient bounds on quantum-communication rates via their reduced variants
PublicationWe investigate one-way communication scenarios where Bob operating on his component can transfer some subsystem to the environment. We define reduced versions of quantum-communication rates and, further, prove upper bounds on a one-way quantum secret key, distillable entanglement, and quantum-channel capacity by means of their reduced versions. It is shown that in some cases they drastically improve their estimation.
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Imitating Quantum Probabilities: Beyond Bell’s Theorem and Tsirelson Bounds
PublicationLocal hidden-variable model of singlet-state correlations discussed in M. Czachor, Acta Phys. Polon. A 139, 70, is shown to be a particular case of an infinite hierarchy of local hidden-variable models based on an infinite hierarchy of calculi. Violation of Bell-type inequalities can be interpreted as a `confusion of languages' problem, a result of mixing different but neighboring levels of the hierarchy. Mixing of non-neighboring...
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublicationIn 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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Synthesis and biological evaluation of N-acylated tyramine sulfamates containing C-F bonds as steroid sulfatase inhibitors
PublicationSteroid sulfatase (STS) is responsible for the hydrolysis of biologically inactive sulfated steroids into their active un-sulfated forms and promotes the growth of various hormone-dependent cancers (e.g., breast cancer). Therefore, the STS enzyme is a promising therapeutic target for the treatment of steroid-sensitive cancers. Herein, we report the synthesis and biological evaluation of sulfamate analogs as potential STS inhibitors...
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Functionalization of cysteine derivatives by unsymmetrical disulfide bond formation
PublicationOpracowano metodę funkcjonalizacji pochodnych cysteiny przy pomocy tworzenia niesymetrycznego wiązania disulfidowego. Opracowana metoda okazała się bardzo łagodna, wydajna, i niewrażliwa na obecność dodatkowych grup funkcyjnych.
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A review of amide bond formation in microwave organic synthesis
PublicationMicrowave-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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Wave propagation in a sensor/actuator diffusion bond model
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