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Wyświetlanie 1-2 z 2
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:
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
    Wyświetlanie 1-2 z 2

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