Topological Approaches to Intermolecular Interactions

26-28 June 2013 - Paris

Workshop on "Topological approaches to intermolecular interactions"

Non-covalent interactions: characteristics and mechanisms of formation - the topological approach

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Abstract

Numerous non-covalent interactions are characterized by the electron charge transfer from the Lewis base unit to the Lewis acid [1]. This is connected with the other processes reflected by the change of geometrical, energetic and topological parameters. For example, different characteristics of the hydrogen bond and various criteria of the existence of this interaction were discussed in the literature [2]. One can mention the topological criteria of Koch and Popelier [3,4]. On the other hand, the hydrogen bond mechanism was discussed in terms of NBO method [5]. Very recently it was found that the hydrogen bond, the halogen bond and other non-covalent interactions are steered by the same processes [6]. This is reflected by the same changes of parameters. For example, the A-H...B hydrogen bond formation is connected with the increase of the positive charge of H-atom and the decrease of its volume. The same changes are observed for X-halogen atom in the A-X...B halogen bond. Various similarities and differences between numerous non-covalent interactions may be discussed.

[1] Lipkowski, P.; Grabowski, S. J.; Leszczynski, J. J. Phys. Chem. A 2006, 110, 10296–10302.
[2] Grabowski, S.J. Chem.Rev. 2011, 11, 2597-2625.
[3] Koch, U.; Popelier, P.L.A. J.Phys.Chem. 1995, 99, 9747-9754.
[4] Popelier, P. Atoms in Molecules. An Introduction, Prentice Hall, Pearson Education Limited 2000.
[5] Alabugin, I.V.; Manoharan, M.; Peabody, S.; Weinhold, F. J.Am.Chem.Soc. 2003, 125, 5973-5987.
[6] Grabowski, S.J. Phys.Chem.Chem.Phys. accepted


Speaker(s) : Slawomir J. Grabowski, Faculty of Chemistry, University of the Basque Country UPV/EHU, and Donostia International Physics Center (DIPC),P.K. 1072, 20080 Donostia, Spain IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Public : Tous
Date : June 28 2013
Place : Paris