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    Wyświetlanie 1-9 z 9
    Tytuł:
    Molekularne materiały magnetyczne
    Molecular magnetic materials
    Autorzy:
    Löffler, M.
    Gałkowska, A.
    Korabik, M.
    Utko, J.
    Lis, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/172078.pdf
    Data publikacji:
    2018
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    magnetyzm
    struktura krystaliczna
    magnesy molekularne
    SMMs
    SIM
    frustracja spinowa
    magnetism
    crystal structure
    molecular magnets
    spin frustration
    Opis:
    The „molecular” term appears more and more often in the materials chemistry. The Nobel Prize in 2016 was awarded to Jean-Pierre Sauvage, Sir J. Fraser Stoddart and Bernard R. Feringa „for the design and synthesis of molecular machines”. Magnetism in molecular scale, also known as molecular nanomagnetism, has been developing intensively since the second half of the last century. This branch of science involves the magnetic properties of coordination compounds of d- and f-electron metals. The paper presents results of the magnetic studies of molecular magnets of copper(II) and dysprosium(III), which have been pursuing in two doctoral thesis. The compounds form trinuclear and triangular molecules. The spin frustration phenomenon observed in the triangular relationship of copper(II) has been described. Since dysprosium(III) ion is characterized by a large magnetic anisotropy, the triangular, trinuclear coordination compound of dysprosium(III) of the formula [Dy3L5HLCl4]∙HL (where HL = 2-methoxyethanol) presents the characteristic properties of molecular magnets (SMMs) behavior. Two values of the energy barier were determined as Ueff/kB = 84,6 K and 31,2 K with the corresponding relaxation times τ0 = 1,82·10-6 s and 5,19·10-5 s. The data are probably attributed to different geometry of the coupled dysprosium ions.
    Źródło:
    Wiadomości Chemiczne; 2018, 72, 7-8; 523-541
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Struktura a patogeneza chorób związanych z ekspansją powtórzeń CNG
    Structure and pathogenesis of disorders releated to CNG repeat
    Autorzy:
    Kiliszek, A.
    Rypniewski, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/171982.pdf
    Data publikacji:
    2014
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    struktura krystalograficzna RNA
    TREDs
    powtórzenia CNG
    RNA crystal structure
    trinucleotide repeat expansion disorders
    CNG repeats
    Opis:
    CNG repeats (N stands for one of the four natural nucleotides) are a special class of microsatellite sequences of the human genome. They are most often found in exons, in their coding parts as well as in the 5’ or 3’ untranslated regions. Characteristic frequencies of their occurrence within the different parts of the genes suggest that they play a functional role. The number of CNG repeats in a block is usually below 30 but it can undergo abnormal expansion leading to the development of one of approximately 20 neurological diseases known as TREDs (Triplet Repeat Expansion Disorders). One model of pathogenesis proposes that the toxic factor is mRNA containing an expanded run of CNG repeats. The anomaly results in aberrant alternative splicing and/or accumulation of the RNA in the cell nucleus, followed by a sequestration of important regulatory proteins and formation of RNA/ protein aggregates known as nuclear foci. This is accompanied by a deregulation of vital cellular processes. In this paper we have focused on crystallographic studies of RNA oligomers with embedded CNG repeats. We describe briefly diseases associated with each type of repeat and present the crystal structures. All the CNG repeats form stable “hairpins” consisting of a small apical loop and a long double-stranded stem, in which the non-canonical N-N pairs are flanked by the standard C-G and G-C pairs. All CNG repeats form duplexes of type A, characteristic of RNA, but with local deviations from the typical geometry (Fig. 1). The duplexes are stabilised by the strong C-G and G-C Watson-Crick interactions, while the N-N pairs are accommodated within the helical context, each in a characteristic way (Fig. 2). The U-U pairs tend to form just one hydrogen bond, instead of two observed in other contexts. The interactions within the C-C pairs are even weaker, via one very weak hydrogen bond or none. On the other hand, accommodation of the bulky A-A pairs involves pushing the purine rings towards the major groove while in the G-G pairs one of the guanosine residues flips to a syn conformation. The unrealised hydrogen-bonding potential of the N-N pairs is externalised into the major and the minor grooves and can be assessed through interactions with ordered water molecules and other small ligands. The N-N pairs are associated with local distortions of the A-helix (Fig. 1). All the CNG repeats show a characteristic striped pattern of surface electrostatic potential in the minor groove (Fig. 3). Assessment of the different CNG structures allows us to identify the characteristic and the common features (Tab. 1).
    Źródło:
    Wiadomości Chemiczne; 2014, 68, 5-6; 563-585
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Kwas hypodifosforowy i jego sole nieorganiczne
    Hypodiphosphoric acid and its inorganic salts
    Autorzy:
    Kinzhybalo, Vasyl
    Otręba, Marta
    Ślepokura, Katarzyna
    Lis, Tadeusz
    Powiązania:
    https://bibliotekanauki.pl/articles/1411132.pdf
    Data publikacji:
    2021
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    kwas hypodifosforowy
    sole nieorganiczne
    struktura krystaliczna
    chemia koordynacyjna
    wiązanie wodorowe
    hypodiphosphoric acid
    inorganic salts
    crystal structure
    coordination chemistry
    hydrogen bond
    Opis:
    Hypodiphosphoric acid is the lower oxoacid of phosphorus of H4P2O6 composition. It contains the direct P—P bond, in contrast to its closest analog - pyrophosphoric acid, H4P2O7. In comparison to other phosphates the knowledge on hypodiphosphoric acid and its inorganic salts is quite limited. Since its discovery almost 150 years ago, establishment of the proper molecular and structural formula of the acid has initiated intensive research and dispute in the literature, which was decisively ended in 1964, when the first complete X-ray crystal structure determination of diammonium hypodiphosphate was reported. Since then structural studies have led to the discovery of ferroelectric properties in the above-mentioned diammonium salt and dehydration-induced staggerer-eclipsed transformation of hypodiphosphate in tetrabutylammonium salt, experimental electron density distribution determination in cubic tetralithium hexahydrate and last but not least crystal structure elucidation of hypodiphosphate analogs of adenosine diphosphate. In this mini-review the information on synthesis techniques, chemical and physical properties, applications of hypodiphosphates along with crystallochemical description of reported up-to-date crystal structures are presented.
    Źródło:
    Wiadomości Chemiczne; 2021, 75, 3-4; 423-466
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Znaczenie i przykłady zastosowania banków pseudoatomów asferycznych w krystalografii małych cząsteczek i ich potencjalne wykorzystanie w krystalografii makromolekuł
    The importance and examples of application of aspherical pseudoatom databanks in small-molecule crystallography and their potential use in makromolecular crystallography
    Autorzy:
    Dominiak, P. M.
    Powiązania:
    https://bibliotekanauki.pl/articles/171730.pdf
    Data publikacji:
    2014
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    asferyczne atomowe czynniki rozpraszania
    gęstość elektronowa
    rentgenowskie dane dyfrakcyjne
    struktura krystaliczna
    aspherical atomic scattering factors
    electron density
    X-ray diffraction data
    crystal structure
    Opis:
    X-rays are diffracted by the electron density of crystals. Thus, the correct analysis of a single crystal X-ray diffraction pattern can provide information about the distribution of the electron density. How precise and accurate the information could be is largely determined by the resolution of the data collected. The majority of X-ray diffraction data is collected at and below the standard resolution, dmin= 0.84 Å. Before the development of pseudoatom databases, such resolution permitted to carry out X-ray refinement only with the use of simple model of electron density called the Independent Atom Model (IAM). In the IAM, individual atoms are represented by the spherically averaged electron density distributions obtained by theoretical methods for isolated atoms in the ground state. The IAM does not take into account changes in the density distribution of individual atoms caused by such phenomena as chemical bond formation, charge transfer, lone electron pairs, etc. Only the geometrical information of the crystal structure is obtained from the IAM refinement. A more physical model has been introduced in which an atom is represented as a finite spherical harmonic expansion of the electron density around each atomic center and is called a pseudoatom. Such definition allows the pseudoatom electron density to be individually adjusted (by changing values of pseudoatom parameters) to account for density departure from spherical and neutral model. However, to refine pseudoatom parameters with experimental data subatomic resolution is required. It has been shown that the values of pseudoatom parameters are almost identical for atoms in similar chemical environments, i.e. atoms having similar local topology of connecting chemical bonds. Therefore it was possible to build a databank of different types of pseudoatoms and to use the bank to generate the Transferable Aspherical Atom Model (TAAM) for any organic molecule, including proteins and nucleic acids. There are three different pseudoatom databanks being developed: ELMAM2, GID and UBDB. They differ by the source of pseudoatom parameters and by the way how atom types are defined. Replacement of the IAM model by the TAAM in the refinement procedure of standard diffraction data leads to more accurate geometrical information and provide access to quantitative estimation of the electron density distribution and properties derived from it (dipole moment, electrostatic potential, etc.) for molecules in a crystalline environment. The review summarizes the research on the verification and application of pseudoatom databases.
    Źródło:
    Wiadomości Chemiczne; 2014, 68, 5-6; 429-455
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Struktura a nieelastyczne rozpraszanie neutronów przez kryształy molekularne z wiązaniami wodorowymi
    Structure and inelastic neutron scattering by the molecular crystals with the hydrogen bonds
    Autorzy:
    Rok, M.
    Bator, G.
    Sobczyk, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/171492.pdf
    Data publikacji:
    2017
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    kompleksy molekularne
    wiązanie wodorowe
    struktura krystaliczna
    rozpraszanie neutronów
    dynamika cząsteczek w fazie stałej
    molecular complexes
    hydrogen bonds
    crystal structure
    neutron scattering
    molecular dynamics in the solid state
    Opis:
    The molecular crystals, which are built of organic or organic-inorganic molecules, are characterized by the weak intermolecular interactions. From the viewpoint of the potential applications in electronics or optoelectronics the electric properties of the crystals are essential. In turn these properties are related to their crystal structure as well as the dynamics of the molecules in the solid state. The existence of the hydrogen bonds in the crystal structures, conventional and unconventional, is crucial from the viewpoint of the electric properties of the crystals. The dynamics of methyl groups present in the structure can be a measure of the molecular interactions in the crystals. In this work the dynamical properties, first of all taking into account the research results concerning the neutron scattering, will be discussed. The neutron technique is very effective as regards the methyl group dynamics investigations. The relationship between a formation of the conventional and unconventional hydrogen bonds and a tunneling of the methyl groups at low temperature will be discussed. The method of the interpretation of the INS spectra will be described taking into account the theoretical model, the parameters of which are fitted to the experimental data. The examples will regard the following molecular crystals: p-N,N’-1,10-tetraacethyldiaminodurene (TADD) (Figs. 2 and 4), 2,3,5,6-tetramethylpyrazine with chloranilic acid (TMP·CLA) (Figs. 5, 6 and 7), 2,3,5,6- tetramethylpyrazine with bromanilic acid (TMP·BRA) (Figs. 5 and 6) and the crystal of 3,4,7,8-tetramethylphenantroline (Me4phen) and its complex with picric acid (Me4phen·PIC) (Figs. 8 and 9). In this paper we have shown that the surrounding of the methyl group and its interactions with the adjacent molecules has a stronger effect than the changes in the electronic charge density in the molecule.
    Źródło:
    Wiadomości Chemiczne; 2017, 71, 7-8; 533-557
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Transformacje strukturalne w kryształach wywołane reakcjami fotochemicznymi
    Structural transformations in crystals induced by photochemical reactions
    Autorzy:
    Turowska-Tyrk, I.
    Bąkowicz, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/171650.pdf
    Data publikacji:
    2014
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    reakcje fotochemiczne w kryształach
    struktura kryształu
    struktura cząsteczki
    zmiany strukturalne
    rentgenowska analiza strukturalna
    krystalografia
    photochemical reactions in crystals
    crystal structures
    molecular structure
    structural changes
    X-ray structure analysis
    crystallography
    Opis:
    Structural changes induced in crystals by photochemical reactions were presented. The changes concern: a) the distances between neighbouring reactant molecules and their mutual orientation in the case of intermolecular reactions, b) the distances and angles between fragments of a molecule for intramolecular reactions, c) the position of molecules in crystals, d) geometry of hydrogen bonds, e) cell constants, and f) the content of product molecules in crystals. For most intramolecular reactions, the distances between reactive atoms are constant for a long time in phototransformation and decrease rapidly at its end (Figs. 3 and 5). In the case of intermolecular reactions, the distances between reactive atoms of reactant molecules decrease linearly along with the phototransformation of crystals (Fig. 7). Additionally, unreacted molecules become, to a certain degree, similar to product molecules in terms of their shape (Figs, 4 and 8). Reactant and product molecules do not assume a fixed place in crystals. Product molecules change their orientation towards that of which is observed in a pure product crystal and reactant molecules gradually move away from the position they took in pure reactant crystals. All this has an influence on the geometry of hydrogen bonds existing in crystals (Fig. 9). The above-mentioned structural transformations find their expression in values of cell constants (Fig. 10). The factors influencing the photoreactivity of molecules in crystals were also described. Knowledge of crystal and molecular structures of partly reacted crystals, determined thanks to X-ray structure analysis which is a branch of crystallography, reveals the behaviour of molecules in crystals in which photochemical reactions proceed and helps to understand a pathway of these reactions.
    Źródło:
    Wiadomości Chemiczne; 2014, 68, 5-6; 381-402
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Borowce jako centra kwasów Lewisa w oddziaływaniach międzycząsteczkowych : porównanie z wiązaniami wodorowymi
    Triels as centers of Lewis acids in intermolecular interactions : comparison with hydrogen bonds
    Autorzy:
    Grabowski, S. J.
    Powiązania:
    https://bibliotekanauki.pl/articles/172397.pdf
    Data publikacji:
    2017
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    wiązanie wodorowe
    wiązanie borowcowe
    potencjał elektrostatyczny
    dziura σ
    dziura π
    przesunięcie ładunku elektronowego
    struktury krystaliczne
    hydrogen bond
    triel bond
    electrostatic potential
    σ-hole
    π-hole
    electron charge shift
    crystal structures
    Opis:
    The triel bonds are analyzed and compared with the hydrogen bond interaction. The triel bonds belong to the class of interactions that are named as the σ-hole and π-hole bonds. The σ-hole bond is an interaction between the σ-hole characterized by the positive electrostatic potential and the electron rich regions such as lone electron pairs, π-electron systems, in other words, centers paying a role of Lewis bases. The σ-holes may be observed for elements of the 14–18 groups of the periodic system and the corresponding interactions with Lewis bases are named; tetrel, pnicogen, chalcogen, halogen and aerogen bonds, respectively. On the other hand, π-holes also characterized by the positive electrostatic potential are observed for centers in planar molecules or planar fragments of molecules in regions above those planes. π-holes may be attributed to triel centers (13th group of the periodic system). The boron and aluminium trihydrides and trihalides are examples of molecules where triels are characterized by π-holes. The mechanism of the triel bond formation is very similar to the mechanism of the formation of the hydrogen bond. It is the Lewis acid – Lewis base interaction where the electron charge transfer from the base unit to the acid one is observed. Next there is outflow of the electron charge from the triel center to the other parts of the Lewis acid unit; in other words the positive charge of the triel center increases as a result of complexation. The triel bonds are often very strong and often they possess characteristics of typical covalent bonds; this is confirmed by the QTAIM (Quantum Theory of Atoms in Molecules) and NBO (Natural Bond Orbital) approaches. For example, for the triel bonds the bond paths between the triel center and the Lewis base center are observed with the bond critical points (BCPs) attributed to those paths. Similarly for the A-H…B hydrogen bonds the H…B bond paths are observed. The parameters of those BCPs often indicate the covalent character of the triel bonds and analogously those characteristics for H-bonds may also indicate the covalent character of the latter interactions. It is very interesting that the triel bonds are observed experimentally in the real systems; for example in crystal structures. The triel center which is trivalent and possesses the trigonal configuration is hypovalent; it means that the octet rule is not obeyed here because of the valence electrons´ deficiency (the triel center possesses six valence electrons in such species). Thus it may interact with one Lewis base ligand reaching rather stable octet and tetrahedral configuration. If the trivalent triel center interacts with two Lewis base ligands thus it may lead to the configuration of the trigonal bipyramid with the hypervalent and pentavalent triel center. These kinds of the triel species occur in crystal structures that are described here.
    Źródło:
    Wiadomości Chemiczne; 2017, 71, 7-8; 447-471
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Struktura pochodnych benzo[ b]furanu i kumaryny oraz ich kompleksów z miedzią (II) i cynkiem(II)
    The structure of benzo[b]furan and courmarin derivatives and their copper (II) and zinc (II) complexes
    Autorzy:
    Drzewiecka, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/172518.pdf
    Data publikacji:
    2012
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    pochodne benzo[b]furanu
    pochodne kumaryny
    kompleks Cu(II)
    kompleks Zn(II)
    struktura kryształu
    badania XAS
    benzo(b)furan derivatives
    coumarin derivatives
    Cu(II) complex
    Zn(II) complex
    crystal structure
    XAS study
    Opis:
    Selected benzo[b]furan and coumarin derivatives with proven and potential antibacterial, anticancer and antiarrhythmic activities have been investigated [1–3] (Figs. 1 and 2). The stereochemical description of their molecules in the solid and gas phase as well as intra- and intermolecular-interactions in crystals have been determined [4–6]. The structural studies of analyzed molecules indicated the planarity of the benzo[b]furan and coumarin ring systems. The oxygen or carbon atoms of the substituents, –OH, –OCH3, –C(=O)CH3 and –COO H, are nearly coplanar with the aromatic ring. The hydroxyl and acetyl groups, being in the ortho position, are coplanar with the aromatic ring and the formation of the intramolecular O–H…O hydrogen bond in all three states of matter is observed. Its strength is around 18 kcal/mol. Several conformers of studied compounds, differing in the orientation of the methoxy, acetyl and/or carboxyl groups, were analyzed. Next, the electrochemical method was used to synthesize novel copper and zinc complexes with the oxygen donor benzo[b]furan and coumarin derivatives. The Cu(II) and Zn(II) complexes have been obtained with carboxylic acids as ligands whereas hydroxy ligands reacted only with copper [6]. The geometry of metal-ligand interaction of new compounds has been determined using a single crystal X-ray crystallography and an X-ray absorption spectroscopy [7, 8]. The combination of these two methods revealed that for some compounds cation environment could depend on the form of the solid sample. In the microcrystalline zinc complexes (studied by EXAFS) the cation is penta-coordinated (ZnO5) with the Zn–O distances being ca 1.98(3) Ĺ. In the recrystallized complex (analyzed by the X-ray diffraction) it was found that zinc is tetra-coordinated (ZnO4). The Cu(II) cation in the singlecrystal form of the complex with the carboxylic acid 5 is penta-coordinated to the carboxylate groups and the ethanol molecule. The bridging COO – groups stabilize the dinuclear complex center Cu2O10. The powdered form of this complex is based on the Cu2O8 units, indicating the absence of the ethanol molecule in the coordination sphere. In the series of the Cu(II) complexes with the hydroxy derivatives of benzo[b]furan and coumarin a centrosymmetric coordination polyhedron of metal exhibits a square-planar geometry (CuO4). Two ligands are bonded to the copper cation via the acetyl and deprotonated hydroxyl O atoms.
    Źródło:
    Wiadomości Chemiczne; 2012, 66, 3-4; 355-369
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Zastosowanie spektroskopii oscylacyjnej w detekcji barwników azowych w opakowaniach do żywności
    Application of vibrational spectroskopy in the detection of azo dyes in food contact packaging materials
    Autorzy:
    Kucharska, Edyta
    Michalski, Jacek
    Sąsiadek, Wojciech
    Dymińska, Lucyna
    Hołubniak, Paulina
    Hanuza, Jerzy
    Powiązania:
    https://bibliotekanauki.pl/articles/27310037.pdf
    Data publikacji:
    2023
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    azo-dipirydyny
    fenylo-azopiridyny
    struktura krystaliczna
    widma IR i Ramana
    drgania normalne wiązań azowych
    barwniki azowe w opakowaniach żywności
    azo-dipyridines and phenyl-azopyridines
    crystal structures
    IR and Raman spectra
    vibrations of azo bridge
    azo dyes in food packing
    Opis:
    This work is a continuation of our research on spectroscopic and structural properties and applications of a number of azo-dipyridine and phenyl-azopyridine derivatives. In the previous works, the results of DFT quantum calculations were used to discuss infrared and Raman spectra. The presented study generalizes these results using the literature data on the structure of aromatic azo compounds. Analysis of the spectra and detailed assignment of the observed bands to the specific oscillating modes enables their application to identification of azo dyes widely used in the food industry. The bioactivity of azo dyes means that the safety of their use requires the search for new methods of their detection in food. The paper shows that vibrational spectroscopy is an effective diagnostic method for identifying not only the material from which the plastic foil is made, but also the dye used for its dyeing. In this work, the method was applied to colour plastic foils used as pasta packaging. It has been shown that this foil is made of polypropylene, and azo dyes, such as orange yellow (orange dye), tartrazine (yellow dye), allura red (red dye), brilliant blue (blue dye) and a mixture of yellow and blue dyes (green dye) were used for its dyeing.
    Źródło:
    Wiadomości Chemiczne; 2023, 77, 7-8; 687--718
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-9 z 9

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