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Tytuł:
Wpływ wiązań wodorowych na kwasowość związków chemicznych
The influence of hydrogen bonding on the acidity of chemical compounds
Autorzy:
Brzeski, Jakub
Makowski, Mariusz
Powiązania:
https://bibliotekanauki.pl/articles/972277.pdf
Data publikacji:
2020
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
kwasowość
skala kwasowości
hydrogen bonding
acidity
acidity scale
Opis:
Both intra- and intermolecular hydrogen bonds increase the acidity of the systems in which they occur. Stabilization of the anion formed after deprotonation with a single intramolecular hydrogen bond causes a significant increase in the strength of acid in question, compared to the system in which such interaction does not exist. Hydrogen bonds, through their influence on the acid-base properties of chemical compounds, play a key role in organic chemistry, coordination chemistry, biochemistry and medicine. This paper comprise a review of the most important publications on the impact of hydrogen bonds on the acidity of chemical compounds and the relationship between the specificity of hydrogen bonds and the strength of the resulting acid. The relationship between intermolecular hydrogen bond energy and the pKa value of a given complex is thoroughly discussed in this paper. It turns out that the energy of the hydrogen bond is not related to a single value of pKa of neither the donor nor acceptor of this bond, but rather to the relative difference of these quantities. Namely, the strongest bonds are formed between those systems for which the pKa’s of a donor and acid conjugated to an acceptor differ the least. The feature that clearly correlates with the pKa value of the acid turns out to be the hydrogen bond length. The results of crystallographic studies have shown that the pKa values of C-H acids strongly correlate with the length of C-H ••• O hydrogen bonds. It is worth noting here that the correlation is much better for systems in which the formation of a hydrogen bond is not sterically hindered. In the abundance of donor and acceptor groups in the structure of an acid and its corresponding base, the anion formed after deprotonation is stabilized by phenomenon known as networking. Spreading the negative charge over a larger area of the molecule increases the stability of the anion and thus significantly increases the strength of the corresponding acid. Acids, whose acidity is mainly based on the networking are called SHEAs (single-centered hydrogen-bonded enhanced acidity acids). In addition, the effect of hydrogen bonds on the acidity of specific biochemical systems, namely nucleobases, has been discussed based on the papers by Wetmore and collaborators. It turns out that intra- and extracellular water molecules should not be overlooked when assessing the acidity of biomolecules.
Źródło:
Wiadomości Chemiczne; 2020, 74, 9-10; 629-644
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Investigations of hydrogen bonding in the poly(urethane-urea)-based membrane materials by using FTIR spectroscopy
Autorzy:
Wolińska-Grabczyk, A.
Kaczmarczyk, B.
Jankowski, A.
Powiązania:
https://bibliotekanauki.pl/articles/779462.pdf
Data publikacji:
2008
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
spektroskopia w podczerwieni
wiązanie wodorowe
poliuretany
infrared spectroscopy
hydrogen bonding
polyurethanes
Opis:
FTIR analysis was used to study the hydrogen bonding in 4,4'-diaminodiphenylmethane-based segmented poly(urethane-urea)s varying in the length of the poly(tetramethylene oxide) (PTMO)-based soft segments. Experiments were designed to follow the IR absorption of both the NH and carbonyl regions as a function of temperature in order to directly investigate the extent and strength of the hydrogen bonds, and thereby to gain some information about the possible alteration of the initial phase-segregated morphology as a result of the applied thermal treatment.
Źródło:
Polish Journal of Chemical Technology; 2008, 10, 4; 53-56
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Izomery porfiryny : podobieństwa i różnice
Porphyrin isomers : similarities and differences
Autorzy:
Waluk, Jacek
Powiązania:
https://bibliotekanauki.pl/articles/1409873.pdf
Data publikacji:
2021
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
porfirynoidy
widma elektronowe
wiązanie wodorowe
tautomeria
porphyrinoids
electronic spectra
hydrogen bond
tautomerism
Opis:
Porphyrins, “pigments of life”, are extremely popular objects of fundamental research and as candidates for diverse applications. The prerequisite for a successful application is the understanding of the electronic structure. For that purpose, it is instructive to compare the properties of porphyrin with those of its isomers. To date, six such isomers have been synthesized. In this work, we compare the characteristics of all “nitrogen-in”, N-confused- and neo-confused porphyrin isomers, including three structures that have not yet been obtained. We discuss the electronic spectra, intramolecular hydrogen bonding, and tautomerism. Analysis of the energy pattern of frontier orbitals allows predicting the redox properties, as well as the pattern of electronic absorption and magnetic circular dichroism (MCD) spectra. In turn, the geometry of the inner cavity is the factor that determines the strength of hydrogen bonds and, in consequence, the kinetics of tautomerization.
Źródło:
Wiadomości Chemiczne; 2021, 75, 5-6; 631-652
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Skręty zwrotne w peptydach i białkach. Mimetyki skrętów zwrotnych. Część 1
Reverse turns in peptides and proteins. Reverse turns mimetics. Part 1
Autorzy:
Owińska, M.
Powiązania:
https://bibliotekanauki.pl/articles/171726.pdf
Data publikacji:
2016
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
skręt zwrotny
wiązanie wodorowe
konformacja
kąt dwuścienny
reverse turn
hydrogen bond
conformation
dihedral angle
Opis:
The secondary structure of the proteins can be divided into α-helix, βsheet and reverse turns. A reverse turn is defined as a site where a polypeptide chain reverses its overall direction. It leads the chain to fold back on itself by almost 180°. Another condition for defining this motif is the amount of amino acid residues involved in forming the turn that can not be greater then six and polypeptide chain in this region can not be in helical conformation [1]. Turns are classified as: γ-turn, β-turn, α-turn and π-turn, which are formed by 3-, 4-, 5- and 6- amino acid residues, respectively. Turns defined as “closed” are stabilized by intramolecular hydrogen bonds between the main chain carbonyl group from the first residue and the main chain amide group from the last residue in the turn. This results in formation of 7-, 10-, 13- and 16-membered pseudo-rings, respectively (Fig. 1, Fig. 2). The other group of turns also stabilized by hydrogen bond, but conversely between the main chain amide group of the first residue and the carbonyl group of the last residue, are δ-turn (2-residues, 8-membered pseudo-ring) and ε-turn (3-residues, 11-membered pseudo-ring) (Fig. 2) [10–13]. These are seldom found in proteins. Turns are considered irregular structures due to the lack of clearly defined torsion angle preferences. because of that, each of the turn types can be further divided into several different subtypes (Table 1, 2 and 3) [1, 15, 31]. The “open” type structures are not stabilized by hydrogen bonds, but Cα-Cα distance between the first and the last residue in main chain is up to 10 A [10]. As turns can be found mostly on the surface of the proteins they play the important role in folding processes, thus enabling the formation of the tertiary structure [2]. The turns are also responsible for the interactions between proteins, recognition processes and ligand-receptor interactions [3–8]. In the following article, the classification and characterization of the turn types is described. The particular attention was given to the γ and β turns, as these are most commonly found in proteins structure.
Źródło:
Wiadomości Chemiczne; 2016, 70, 9-10; 598-611
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Efekt kooperatywności oddziaływań iekowalencyjnych w wybranych układach molekularnych stabilizowanych wiązaniami wodorowymi i halogenowymi
Cooperativity effect in noncovalent interactions of selected molecular complexes stabilised by hydrogen and halogen bonds
Autorzy:
Domagała, Małgorzata
Dominikowska, Justyna
Palusiak, Marcin
Powiązania:
https://bibliotekanauki.pl/articles/172440.pdf
Data publikacji:
2019
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie halogenowe
wiązanie wodorowe
energia oddziaływania
efekt kooperatywny
modelowanie molekularne
halogen bond
hydrogen bond
interaction energy
cooperativity effect
molecular modelling
Opis:
Among various so-called weak interactions, a halogen bond [8 and references therein] is currently probably one of more explored by researchers. This is due to the fact that it has several properties in common with the hydrogen bonding, and thus, similarly as already well characterised H-bond, it may have a crucial role in different physical, chemical, and biological processes. This bond is formed due to stabilising interactions between a region of positive charge located on a surface of the halogen atom and the other atomic center possessing the electron charge surplus (e.g. a lone pair) [8]. The region of positive charge appears on the halogen atom surface due to deformation of its electron cloud resulting in its ellipsoidal shape with the short axis opposite the covalent bond and the long axis in the perpendicular direction [11]. This results in a particular distribution of local charges on the atomic surface, as shown in Figure 1. As a consequence the halogen atom may exhibit a dual character, acting as either electron charge donor or acceptor, depending on the type of interaction and the direction of the appearing interactomic contact. A good example of such situation is shown in Figure 2. Thus, one may consider the situation when two interactions are formed simultaneously and the halogen atom acts as an electron charge donor and acceptor at the same time. For such situation the synergism of both interactions may strengthen complexation. In order to analyze that case, various representative complexes were investigated [13, 17, 18, 20, 21] by means of many-body interaction approach [5, 6]. In general, it appears that as distinct to hydrogen bond [2–4], the synergism is rather weak, with some exceptions for iodine atom due to stronger halogen bonds formed by that atomic centre [13, 17, 18]. In the case of halo-amine tetramers [21] the additional stabilising effect derived from back bonding of π type was found – for the first time for a halogen bond.
Źródło:
Wiadomości Chemiczne; 2019, 73, 1-2; 33-52
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Zastosowanie metod dynamiki molekularnej w badaniach nad układami z wiązaniami wodorowymi
An application of molecular dynamics methods in investigations of systems with hydrogen bonds
Autorzy:
Jezierska, A.
Panek, J. J.
Powiązania:
https://bibliotekanauki.pl/articles/172356.pdf
Data publikacji:
2017
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
CPMD
dynamika molekularna Cara-Parrinello
klasyczna dynamika molekularna
wewnątrzcząsteczkowe wiązanie wodorowe
międzycząsteczkowe wiązanie wodorowe
zasada Schiffa
zasada Mannicha
N-tlenki
białka
Car-Parrinello molecular dynamics
classical MD
intramolecular HB
intermolecular HB
Schiff base
Mannich base
N-oxides
proteins
Opis:
Modern computational chemistry offers a wide variety of methods allowing us to investigate very complex systems. In the current study, we would like to focus on ab initio and classical molecular dynamics to show their applications in our research. Car-Parrinello molecular dynamics (CPMD) was carried out to study compounds possessing intra- and intermolecular hydrogen bonds. Our simulations were performed in vacuum, in solvent and in crystalline phase. It is well known that intramolecular hydrogen bonding stabilizes 3D structure of molecules. The strength of the bonding and its features are influenced by inductive and steric effects. Our short overview on CPMD application to systems with intramolecular HB we start from Schiff and Mannich bases -model compounds to investigate intramolecular hydrogen bonding. Other examples reported here derive from the class of N-oxide type compounds. Special attention was devoted to another representative structure in such investigations – picolinic acid N-oxide. In some examples listed above proton transfer phenomena occurred making these compounds interesting objects for future excited state studies. Aliphatic boronic acid was used as a model example to study intermolecular hydrogen bonds based on CPMD method. Further, classical molecular dynamics was applied to investigate proteins. Here, we would like to report our results for two biomolecules. The first one is proteinase K for which the impact of mercury(II) on its catalytic center was studied. The second one is streptavidin. For the latter one its complexes with biotinylated ligands were investigated. We close our review with a paragraph describing further development and perspectives related to CPMD method.
Źródło:
Wiadomości Chemiczne; 2017, 71, 7-8; 473-495
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modeling electromagnetic nanostructures and experimenting with nanoelectric elements to form periodic structures
Modelowanie nanostruktur elektromagnetycznychieksperymenty z elementami nanoelektrycznymi w celu tworzenia struktur okresowych
Autorzy:
Steinbauer, Miloslav
Pernica, Roman
Zukal, Jiri
Kadlec, Radim
Bachorec, Tibor
Fiala, Pavel
Powiązania:
https://bibliotekanauki.pl/articles/1841336.pdf
Data publikacji:
2020
Wydawca:
Politechnika Lubelska. Wydawnictwo Politechniki Lubelskiej
Tematy:
nanomaterial
graphene
graphite
experimental modeling
hydrogen bond
periodic structure
nanomateriał
grafen
grafit
modelowanie eksperymentalne
wiązanie wodorowe
struktura okresowa
Opis:
We discuss the numerical modeling of electromagnetic, carbon-based periodic structures, including graphene, graphane, graphite, and graphyne. The materials are suitable for sub-micron sensors, electric lines, and other applications, such as those within biomedicine,photonics, nano-and optoelectronics; in addition to these domains and branches, the applicability extends into, for example, microscopic solutions for modern SMART elements. The proposed classic and hybrid numerical models are based on analyzing a periodic structure with a high repeatability, and they exploitthe concept of a carbon structure having its fundamental dimension in nanometers. The models can simulate harmonic and transient processes;are capable of evaluating the actual random motion of an electric charge as a source of spurious signals; and consider the parameters of harmonic signal propagation along the structure. The results obtained from the analysis are utilizable for the design of sensing devices based on carbon periodic structures andwere employed in experiments with a plasma generator.The aim is to provide a broader overview of specialized nanostructural modeling, or, more concretely, to outline a model utilizable in evaluating the propagation of a signal along a structure’s surface.
W artykule omówiony został procesnumerycznegomodelowaniaelektromagnetycznych, węglowych struktur okresowych, w tym grafenu, grafanu, grafitu i grafinu. Materiały te nadają się do czujników submikronowych, przewodów elektrycznych i innych zastosowań, takich jak biomedycyna, fotonika, nano-i optoelektronika.Oprócz tych dziedzin i gałęzi przemysłu, zastosowanie materiałów pokrywa się także na przykład z mikroskopijnymirozwiązaniamidla nowoczesnych elementów SMART. Proponowane klasyczne i hybrydowe modele numeryczneopierają się na analizie okresowej struktury o wysokiej powtarzalności i wykorzystują koncepcję struktury węglowej o podstawowym wymiarze w nanometrach. Modele mogą symulować procesy harmoniczne i przejściowe,potrafią ocenić rzeczywisty losowy ruch ładunku elektrycznego jako źródła fałszywych sygnałówi uwzględniająparametry propagacji sygnału harmonicznego wzdłuż konstrukcji. Rezultaty uzyskane w wyniku analizy można wykorzystać do projektowania czujników opartych na węglowych strukturach okresowych oraz do eksperymentów z generatorem plazmy. Celem jest zapewnienie szerszego przeglądu specjalistycznego modelowania nanostrukturalnego lub, bardziej konkretnie, zarysumodelu nadającego się do oceny propagacji sygnału wzdłuż powierzchnistruktury.
Źródło:
Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska; 2020, 10, 4; 4-14
2083-0157
2391-6761
Pojawia się w:
Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modeling electromagnetic nanostructures and experimenting with nanoelectric elements to form periodic structures
Modelowanie nanostruktur elektromagnetycznychieksperymenty z elementami nanoelektrycznymi w celu tworzenia struktur okresowych
Autorzy:
Steinbauer, Miloslav
Pernica, Roman
Zukal, Jiri
Kadlec, Radim
Bachorec, Tibor
Fiala, Pavel
Powiązania:
https://bibliotekanauki.pl/articles/1841381.pdf
Data publikacji:
2020
Wydawca:
Politechnika Lubelska. Wydawnictwo Politechniki Lubelskiej
Tematy:
nanomaterial
graphene
graphite
experimental modeling
hydrogen bond
periodic structure
nanomateriał
grafen
grafit
modelowanie eksperymentalne
wiązanie wodorowe
struktura okresowa
Opis:
We discuss the numerical modeling of electromagnetic, carbon-based periodic structures, including graphene, graphane, graphite, and graphyne. The materials are suitable for sub-micron sensors, electric lines, and other applications, such as those within biomedicine,photonics, nano-and optoelectronics; in addition to these domains and branches, the applicability extends into, for example, microscopic solutions for modern SMART elements. The proposed classic and hybrid numerical models are based on analyzing a periodic structure with a high repeatability, and they exploitthe concept of a carbon structure having its fundamental dimension in nanometers. The models can simulate harmonic and transient processes;are capable of evaluating the actual random motion of an electric charge as a source of spurious signals; and consider the parameters of harmonic signal propagation along the structure. The results obtained from the analysis are utilizable for the design of sensing devices based on carbon periodic structures andwere employed in experiments with a plasma generator.The aim is to provide a broader overview of specialized nanostructural modeling, or, more concretely, to outline a model utilizable in evaluating the propagation of a signal along a structure’s surface.
W artykule omówiony został procesnumerycznegomodelowaniaelektromagnetycznych, węglowych struktur okresowych, w tym grafenu, grafanu, grafitu i grafinu. Materiały te nadają się do czujników submikronowych, przewodów elektrycznych i innych zastosowań, takich jak biomedycyna, fotonika, nano-i optoelektronika.Oprócz tych dziedzin i gałęzi przemysłu, zastosowanie materiałów pokrywa się także na przykład z mikroskopijnymirozwiązaniamidla nowoczesnych elementów SMART. Proponowane klasyczne i hybrydowe modele numeryczneopierają się na analizie okresowej struktury o wysokiej powtarzalności i wykorzystują koncepcję struktury węglowej o podstawowym wymiarze w nanometrach. Modele mogą symulować procesy harmoniczne i przejściowe,potrafią ocenić rzeczywisty losowy ruch ładunku elektrycznego jako źródła fałszywych sygnałówi uwzględniająparametry propagacji sygnału harmonicznego wzdłuż konstrukcji. Rezultaty uzyskane w wyniku analizy można wykorzystać do projektowania czujników opartych na węglowych strukturach okresowych oraz do eksperymentów z generatorem plazmy. Celem jest zapewnienie szerszego przeglądu specjalistycznego modelowania nanostrukturalnego lub, bardziej konkretnie, zarysumodelu nadającego się do oceny propagacji sygnału wzdłuż powierzchnistruktury.
Źródło:
Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska; 2020, 10, 4; 4-14
2083-0157
2391-6761
Pojawia się w:
Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Właściwości czasowo-rozdzielcze słabych międzycząsteczkowych wiązań wodorowych C-H···F
Time-resolved properties of intermolecular C-H···F hydrogen bonds
Autorzy:
Polańska, Marta
Rodziewicz, Paweł
Powiązania:
https://bibliotekanauki.pl/articles/27310029.pdf
Data publikacji:
2023
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
teoria funkcjonału gęstości
dynamika molekularna Cara i Parrinello
hydrogen bond
density functional theory
Car-Parrinello molecular dynamics
Opis:
The hydrogen bond is one of the most important and interesting phenomena in nature. In this publication we will shed light on the discovery of hydrogen bond and a time evolution of its definition in the last 100 years. Both structural and spectroscopic parameters of the hydrogen bond will be discussed. A special focus will be given to the latest IUPAC definition of the hydrogen bond and its consequences to scientific research. The main aim of this study is to highlight theoretical studies based on first principles calculations and molecular dynamics simulations which not only support experimental results but also provide parameters which are crucial to understand the nature of hydrogen bonds. Particular attention will be given to methods and theoretical ideas used in the computational studies of hydrogen bonds. Utilizing static DFT/ab initio calculations and molecular dynamics simulations enables comparison of different binding energies and studying time evolution of the hydrogen-bonded molecular system on the atomistic level. We will discuss time-resolved properties of weak intermolecular hydrogen bonds, using as an example C-H···F containing model systems, namely F3CH*(HF)n molecular complexes and (F3CH)2-4 aggregates.
Źródło:
Wiadomości Chemiczne; 2023, 77, 9-10; 899--919
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Modelowanie właściwosci wiązań wodorowych na przykładzie kompleksów układ amidowy - woda
Modeling the properties of hydrogen bonds : an example of amide - water complex
Autorzy:
Rzepiela, Kacper
Buczek, Aneta
Kupka, Teobald
Kar, Tapas
Broda, Małgorzta A.
Powiązania:
https://bibliotekanauki.pl/articles/27310026.pdf
Data publikacji:
2023
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
energia oddziaływania
poprawka dyspersyjna Grimme’a
uracyl
wiązanie amidowe
hydrogen bond
binding energy
Grimme D3 dispersion correction
uracil
amide bond
Opis:
The energy and structure of intermolecular hydrogen bonds between water molecule and N-methylamide (NMA) or uracil (U) are discussed on the basis of DFT calculations. Theoretical methods are applied to calculate properties of cis- and trans- NMA complexes with one water molecule. Subsequently, H-bonds in six uracil – water complexes are analyzed. The influence of dispersion interactions and the polar environment on the hydrogen bond energy was analyzed. Results obtained by B3LYP functional with and without Grimme D3 dispersion correction indicate that dispersion interaction plays a significant role in an association process. In addition, the polar solvent reduces the hydrogen bond energy and this reduction is directly proportional to the hydrogen bond energy.
Źródło:
Wiadomości Chemiczne; 2023, 77, 7-8; 629--645
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:
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:
Doświadczalne metody badań hydratów gazowych
Experimental investigations methods of gas hydrates
Autorzy:
Lorenc, M.
Warowny, W.
Powiązania:
https://bibliotekanauki.pl/articles/299345.pdf
Data publikacji:
2011
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
nukleacja
hydrat
klatraty
metan
eksperymentalne
niestechiometryczne
inhibitor
wiązanie van der Waalsa
wiązanie wodorowe
krystaliczne
hydrate
clathrate
methane
experimental
nucleation
nonstoichiometric
van der Waals bond
hydrogen bond
crystalline
Opis:
Poznanie natury hydratów gazowych opiera się głównie na badaniach doświadczalnych w skali laboratoryjnej i ćwierć-technicznej oraz na teorii popartej obliczeniami i symulacjami komputerowymi. W pracy przedstawiono metody pomiarowe dotyczące tworzenia lub/i zapobiegania tworzenia się hydratów gazowych, badania ich właściwości oraz wykorzystanie w nowych technologiach. Generalnie badania doświadczalne hydratów gazowych i hydratacji można podzielić na kilka grup tematycznych: doświadczalne i obliczeniowe wyznaczanie równowag fazowych, badania parametrów fizykochemicznych i strukturalnych, pomiary kinetyczne, w tym nukleacji i aglomeracji cząsteczek, badania wpływu na hydratację inhibitorów i surfaktantów, możliwość zastosowań technologicznych, w szczególności hydratu metanu, w tym wydobycia, przesyłu, magazynowania i oczyszczania, plus badania geologiczne i geofizyczne w celu oszacowania zasobów hydratu metanu.
Knowledge of the nature gas hydrates is connected mainly with experimental studies in laboratory and pilot plant and theory supported by calculations and computer simulations. In work have been given methods of measurement dealing with: formation and/or prevention of formation gas hydrates, studies their properties, and utilization in new technologies. Generally, studies of the gas hydrates and hydratation can be divided on several thematic groups: experimental and calculated determination of phase equilibrium, studies of the physicochemical and structural parameters, kinetic measurements, including nucleation, and agglomeration of particles, studies influence of inhibitors and surfactants on the hydratation process, possibility of technological applications, especially hydrate of methane, including getting out, transport, storage and purification, plus geological and geophysical studies carried out in order to estimation methane hydrate deposits.
Źródło:
Wiertnictwo, Nafta, Gaz; 2011, 28, 1-2; 227-251
1507-0042
Pojawia się w:
Wiertnictwo, Nafta, Gaz
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
Wyświetlanie 1-15 z 20

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