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Zastosowanie topologicznej analizy gęstości elektronowej do opisu oddziaływań niekowalencyjnych

Bankiewicz B., Rybarczyk-Pirek A., Małecka M., Domagała M., Palusiak M.

Wiadomości Chemiczne

2014

[Z] 68, 5-6

457--486

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.

Crystal Structure of Dichloro(1-phenylpyrazole-N2)copper(II)

Małecka M.

Polish Journal of Chemistry

2001

Vol. 75, nr 9

1381-1385