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Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation

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Abstract

The hydrogen bond formation leads to numerous structural changes in interacting sub-systems. These changes are a consequence of a redistribution of electron charge density being a result of complexation. This is important that similar transformations are observed for other Lewis acid–Lewis base interactions. In general, for such interactions, including the hydrogen bond, an electron charge shift is observed from the Lewis base unit to the Lewis acid. This leads to further processes such as a change of polarizations of bonds, rehybridization of atoms, and numerous others. The transformations being the result of complexation are reflected in changes of geometrical, energetic and topological parameters. The results of ab initio calculations as well as of the Quantum Theory of ‘Atoms in Molecules’ (QTAIM) and Natural Bond Orbitals (NBO) approaches are presented here for selected types of Lewis acid–Lewis base interactions. Experimental X-ray and neutron diffraction measurements’ results on organic crystal structures are analyzed to support the ideas presented.

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Acknowledgments

Financial support comes from Eusko Jaurlaritza (IT588-13) and the Spanish Office for Scientific Research (CTQ2012-38496-C05-04). Technical and human support provided by Informatikako Zerbitzu Orokora—Servicio General de Informática de la Universidad del País Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovación (MICINN), Gobierno Vasco Eusko Jaurlanitza (GV/EJ), European Social Fund (ESF) is gratefully acknowledged.

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Authors and Affiliations

  1. Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain

    Sławomir J. Grabowski

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain

    Sławomir J. Grabowski

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  1. Sławomir J. Grabowski
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Correspondence to Sławomir J. Grabowski .

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Editors and Affiliations

  1. Dept of Chemistry, Jackson State Univ, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. US Army Engr Research & Development, Jackson State University, Vicksburg, USA

    Manoj K. Shukla

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Grabowski, S.J. (2016). Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry IV. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7699-4_9

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