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Wyświetlanie 1-7 z 7
Tytuł:
Oddziaływanie elektronów z cząsteczkami o biologicznym znaczeniu
Interaction of electrons with biologically relevant molecules
Autorzy:
Kopyra, J.
Powiązania:
https://bibliotekanauki.pl/articles/171628.pdf
Data publikacji:
2015
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
dysocjacyjny wychwyt elektronów
spektrometria mas
jony ujemne
cząsteczki o biologicznym znaczeniu
dissociative electron attachment
mass spectrometry
negative ions
biologically relevant molecules
Opis:
Recent years have witnessed an increase of the interest in the studies of the interaction of electrons with biologically relevant molecules. This has been mainly motivated by the seminal work, where it has been demonstrated that low energy electrons can induce single and double strand breaks in DNA in the energy range below the level of ionization. Since the damage profile as a function of electron energy showed pronounced resonances it was proposed that resonant electron capture could occur at particular molecular components of the DNA as the initial step towards strand breaks. From a series of experiments on electron attachment to DNA building blocks (nucleobases, the sugar moiety and the phosphate unit) became obvious that they effectively capture electrons leading to the formation of low energy resonances associated with the decomposition of the corresponding molecule. Recent dissociative electron attachment experiments on an entire gas phase nucleotide 2’-deoxycytidine-5´-monophosphate give also insight into the molecular mechanism involved, which comprises both direct electron attachment to the backbone and transfer of the excess electron from cytosine to the backbone resulting in single strand breaks. The results further allow an estimate of the relative contribution of these different mechanisms to single strand breaks.
Źródło:
Wiadomości Chemiczne; 2015, 69, 9-10; 893-907
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Strukturalne konsekwencje wiązania wodorowego
Strustural consequences of the h-bonding
Autorzy:
Krygowski, T.M.
Szatyłowicz, H.
Powiązania:
https://bibliotekanauki.pl/articles/171995.pdf
Data publikacji:
2011
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
podstawione fenole
podstawione aniliny
aromatyczność
AIM
NBO
H-bond
substituted phenols
substituted anilines
aromaticity
atoms in molecules
natural bond orbital
NBO analysis
Opis:
Hydrogen bonding belongs to the most important chemical interactions in life and geochemical processes as well as in technologies, that is documented in many review articles [1-10], monographs [11-17] and numerous publications. Figure 1 presents how "popular" are studies concerning hydrogen bonds (the term H-bond/bonding/bonded in a title, key-words or in abstract) in the last decade. First information about H-bond formation appeared at the end of XIX and a few other at beginning of XX centuries [19-24]. Most common definition of H-bonding stems from Pauling [27], whereas the newest IUPAC definition was published very recently [26]. Most frequently H-bonding is experimentally described by geometry parameters [28, 32] - results of X-ray and neutron diffraction measurements, but NMR and IR/Raman spectroscopies are also in frequent use. Characteristic of interactions by H-bonding is usually discussed in terms of energies [29-31], with use of various quantum chemical theories [54-57] and applications of various models as AIM [35, 41, 42, 45-48] and NBO [43, 44] which allowed to formulate detailed criteria for H-bond characteristics [35, 48]. H-bonds are classified as strong, mostly covalent in nature [7, 29, 34], partly covalent of medium strength [35] and weak ones, usually non-covalent [7, 29, 34, 35]. Theoretical studies of H-bonding mainly concern equilibrium systems, however simulation of H-bonded complexes with controlled and gradually changing strength of interactions [61-71] are also performed. The latter is main source of data referring to effect of H-bonding on structural properties: changes in the region of interactions, short and long-distance consequences of H-bonding. Application of the model [61] based on approaching hydrofluoric acid to the basic center of a molecule and fluoride to the acidic one, (Schemes 2 and 3) allows to study changes in molecular structure of para-substituted derivatives of phenol and phenolate [62, 64] in function of dB…H, or other geometric parameter of H-bond strength (Fig. 2). It is also shown that CO bond lengths in these complexes is monotonically related to H-bond formation energy and deformation energy due to H-bond formation [65]. Alike studies carried out for para-substituted derivatives of aniline and its protonated and deprotonated forms [77, 78, 81] give similar picture (Fig. 3). AIM studies of anilines [77, 78] lead to an excellent dependence of logarithm of electron density in the bond critical point and geometric parameter of H-bond strength, dB…H presented in Figure 4. Substituents and H-bond formation affect dramatically geometry of amine group [66] in H-bonded complexes of aniline as shown by changes of pyramidalization of bonds in amine group (Fig. 5). Some short- and long-distance structural consequences of H-bonding are shown by means of changes in ipso angle (for amine group) in the ring and ipso-ortho CC bond lengths (Fig. 6). Moreover, the mutual interrelations are in line with the Bent-Walsh rule [84, 86]. Changes of the strength of H-bonds in complexes of p-substituted aniline and its protonated and deprotonated derivative are dramatically reflected by aromaticity of the ring66 estimated by use of HOMA index [87, 88] (Fig. 7), where strength of H-bonding is approximated by CN bond lengths. Scheme 4 presents application of the SESE [91] (Substituent Effect Stabilization Energy) for description in an energetic scale joint substituent and H-bond formation effects.
Źródło:
Wiadomości Chemiczne; 2011, 65, 11-12; 953-974
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Grzyby wielkoowocnikowe jako źródło substancji bioaktywnych
Macrofungi as a source of bioactive substances
Autorzy:
Jasicka-Misiak, Izabela
Powiązania:
https://bibliotekanauki.pl/articles/172536.pdf
Data publikacji:
2020
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
grzyby wielkoowocnikowe
substancje bioaktywne
związki o niskiej masie cząsteczkowej
związki o wysokiej masie cząsteczkowej
macrofungi
bioactive molecules
low molecular weight compounds
high molecular weight compounds
Opis:
From ancient times medicine and natural products have been closely linked through the use of traditional medicines and natural toxins. Macrofungi have an established history of use especially in traditional oriental medicine. Nowadays, mushrooms comprise a vast and yet largely untapped source of powerful new pharmaceutical products. In particular, and most importantly for modern medicine, they are an unlimited source of compounds that exhibit multidirectional activity: antioxidant, immuno-enhancing, immunostimulatory, antibacterial, antiviral, anti- inflammatory, antidiabetic, antiallergenic and anticarcinogenic [1, 2, 5-8]. In the presented work, a substances with biological activity from mainly Basidiomycota were reviewed, including low-molecular-weight (terpenoids, polyphenols steroids, quinones, amines, cerebrosides) (Tab.1) and high-molecular- weight compounds (homo and heteroglucans, glycans, glycoproteins, glycopeptides, peptides, proteins) (Tab. 2). Selected species of toxic and hallucinogenic mushrooms were also included in the review. At present, mushrooms are considered to be functional food. Beneficial health effects may be achieved through the direct consumption of fruiting bodies or the use of dietary supplements in the form of ready-to-use preparations containing mushroom extracts. The last years is also a period of a flourishing new field of medicine - mycopharmacology. The scientific approach to compounds contained in mushrooms allowed the isolation and identification of many valuable active substances which are used in the prevention and treatment of lifestyle diseases.
Źródło:
Wiadomości Chemiczne; 2020, 74, 1-2; 71-87
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Charakterystyka mocy poszczególnych wiązań wodorowych w parach zasad DNA
Characterizing strength of individual hydrogen bonds in DNA base-pairs
Autorzy:
Szatyłowicz, Halina
Sadlej-Sosnowska, Nina
Jezierska, Aneta
Powiązania:
https://bibliotekanauki.pl/articles/172292.pdf
Data publikacji:
2019
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
pary zasad Watsona-Cricka
NBO
koncepcja naturalnych orbitali wiązań
AIM
metoda atomy w cząsteczce
hydrogen bond
Watson-Crick base pairs
natural bond orbital method
atoms in molecules
Opis:
The main idea of the current review is to present methods useful to characterize the strength of individual hydrogen bonds in nucleic acids base-pairs. In the paper, the Authors discuss the energy definition of intermolecular interactions taking into account the presence of one intermolecular hydrogen bond (HB) as well as the situation when several intermolecular interactions (namely intermolecular hydrogen bonds) are present. In the Section 2 of the review a general overview of methods developed to estimate the strength of the individual intermolecular hydrogen bond in DNA/RNA base-pairs is presented. Thus, the reader can find detailed information on the methods used so far: the rotational method (2003), compliance constants method (2004), the EML equation application (2006), the atom replacement method (2007), the estimation of hydrogen bond energy on the basis of electron density (calculated by using the AIM theory) at BCP values (2009), the application of NBO method (2010), the comparison of HB strength based on the last two approaches (2015) and the application of coordinates interaction approach (2017). It should be emphasized, that these methods allow to estimate the strength of intermolecular interactions both in the model base-pairs and in other systems with several intermolecular hydrogen bonds. The discussion of the presented methods is supported by Tables 1-10, containing numerical values characteristics of the strength of the particular HB, and Figures 1–2. The section 3 contains a critical comparison of results based on the presented methods. Concluding remarks are given in the last Section.
Źródło:
Wiadomości Chemiczne; 2019, 73, 1-2; 53-74
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Zastosowanie topologicznej analizy gęstości elektronowej do opisu oddziaływań niekowalencyjnych
The use of topological analysis of electron density in characterization of noncovalent interactions
Autorzy:
Bankiewicz, B.
Rybarczyk-Pirek, A.
Małecka, M.
Domagała, M.
Palusiak, M.
Powiązania:
https://bibliotekanauki.pl/articles/172723.pdf
Data publikacji:
2014
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
Kwantowa teoria Atomów w Cząsteczkach
QTAIM
gęstość elektronowa
analiza topologiczna
wiązanie chemiczne
oddziaływanie niekowalencyjne
Quantum Theory of Atoms in Molecules
electron density
topological analysis
chemical bonding
noncovalent bonding
Opis:
All atomic and molecular properties are governed by an electron density distribution. Thus, the methods that deal with an analysis of the electron density distribution should have a particular appeal for chemists and help to understand the electron structure of molecules. The Quantum Theory of Atoms in Molecules gives the unique opportunity to have an insight into a region (e.g., an atom) of a given system (e.g. a molecule), delivering partitioning scheme which is defined explicitly within the rigorous quantum theory, from one side, and is applicable for experimentally available set of observables, from the other side. In that way QTAIM delivers a chemist a theoretical tool to study a small part of a molecule only, instead of dealing with the total energy of a whole system. In consequence, QTAIM has become one of the most powerful utilities of modern chemistry, forming a bridge between advanced theoretical and experimental techniques. In particular the properties of the electron density function in the so-called bond critical point (BCP, the (3, -1) saddle point on electron density curvature) seem to be valuable information for chemists, since it was proven in many papers that the chemical bonding can be characterized and classified on the basis of electron density characteristics measured in BCPs . In this review we firstly give a brief introduction to the theory, explaining most basic terms and dependences. In the main part of the review we discuss application of QTAIM in the qualitative and quantitative analysis of several various noncovalent interactions, focusing readers attention on such aspects as classification of interactions and interaction energy assessment. Both theoretical and experimental approaches are taken into account. We also discuss extensions of QTAIM to the analysis of the so called source function – the method which additionally enlarge interpretative possibilities of its parent theory. Finally, we give some examples which perhaps escape a rigorous QTAIM definition of chemical bonding. We acquaint the potential reader with arguments being pro- and against the QTAIM-based deterministic model of a chemical bond.
Źródło:
Wiadomości Chemiczne; 2014, 68, 5-6; 457-486
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Wiązanie wodorowe i inne oddziaływania typu kwas Lewisa-zasada Lewisa
The hydrogen bond and the other Lewis acid-Lewis base interactions
Autorzy:
Grabowski, S. J.
Powiązania:
https://bibliotekanauki.pl/articles/171998.pdf
Data publikacji:
2011
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
wiązanie halogenowe
wiązanie wodorkowe
oddziaływanie kwas Lewisa-zasada Lewisa
teoria Atomy w Cząsteczkach
hydrogen bond
halogen bond
hydride bond
Lewis acid-Lewis base interaction
atoms in molecules theory
AIM
Opis:
Hydrogen bond is analyzed very often since its importance in numerous chemical, physical and biological processes is very well known. It covers the broad range of various interactions; sometimes this is the subject of discussions and polemics if some of them may be classified as hydrogen bonds. This is because there are numerous definitions of hydrogen bond interaction, often they are hardly accepted since they are not univocal. For example one can mention different types of the proton acceptors for hydrogen bonds; one center electronegative atoms, multi-center acceptors such as đ-electrons or even ó-electrons. There are the other interactions which play the key role in various processes and phenomena. All are often named as no-covalent interactions but the other term, Lewis acid–Lewis base interactions seems to be more accurate. One can mention halogen bond, hydride bond or dihydrogen bond. These interactions may be treated as counterparts or competitors of hydrogen bond. The common characteristic for them, including hydrogen bond, is the electron charge transfer from the Lewis base to the Lewis acid. It was found that the amount of this transfer corresponds roughly to the strength of the interaction. In recent years the ó-hole concept was introduced and developed and it was applied to the Lewis base–Lewis acid interactions. According to this concept the atomic centers are characterized by the presence of the regions of positive and negative electrostatic potentials; very often both regions are detected even for atoms which are commonly known as electronegative ones. In such a way halogen atoms, especially if connected by covalent bond with carbon, may act as Lewis acids and also as Lewis bases. In the first case the halogen bond is formed, recently extensively studied. In this review the characteristics of different Lewis base–Lewis acid interactions are given as well as their common features are presented.
Źródło:
Wiadomości Chemiczne; 2011, 65, 11-12; 975-1001
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modification of solid substrates by controlled adsorption of macroions
Modyfikacja substratów stałych przez kontrolowaną adsorpcję makrojonów
Autorzy:
Morga, Maria
Adamczyk, Zbigniew
Powiązania:
https://bibliotekanauki.pl/articles/1853726.pdf
Data publikacji:
2021
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
adsorption of macroions
electrokinetic characteristics of macroions
PAH and PDDA adsorption
macroion layers on solid substrates
streaming potential measurements
zeta potential of macroion molecules
adsorpcja makrojonów
charakterystyka makrojonów
adsorpcja PAH i PDDA
warstwa makrojonów na powierzchniach ciał stałych
pomiary potencjału przepływu
potencjał zeta makrocząstek
Opis:
Mechanisms of cationic macroion adsorption on negatively charged solid substrates comprising mica and silica were thoroughly discussed. Attention was focused on poly(allylamine hydrochloride) (PAH), poly(dimethyl-diallylammonium chloride) (PDDA) and poly-L-lysine (PLL) widely used in practice. The bulk physicochemical parameters controlling the macroion adsorption such as the diffusion coefficient, hydrodynamic diameter, intrinsic viscosity and electrophoretic mobility were discussed. The latter, experimentally accessible parameter, enables to determine the electrokinetic charge of macroion molecules, their isoelectric points and zeta potentials. On the other hand, the analysis of the hydrodynamic diameter and the intrinsic viscosity data confirmed a largely elongated shape of the molecules even for concentrated electrolyte solution. These results are used for a quantitative interpretation of macroion adsorption at solid substrates investigated using in situ streaming potential measurements. It is confirmed that the macroion mostly adsorb in the side-on orientation forming layers whose maximum coverage can be regulated by the ionic strength of the solution. This streaming potential method can also be used to determine the stability of the layers performing controlled desorption kinetic measurements. It is shown that at pH 7.4 the PDDA and PLL macroions form stable layers on solid substrates, which can be used for an efficient immobilization of negatively charged macroions and bioparticles comprising protein molecules and viruses.
Źródło:
Wiadomości Chemiczne; 2021, 75, 9-10; 1157-1179
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-7 z 7

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