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What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution

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Applications of Topological Methods in Molecular Chemistry

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 22))

Abstract

A bond path being a line of maximum electron density linking attractors of two atoms is often applied in various studies as a criterion of the existence of numerous interactions such as for example hydrogen, halogen or pnicogen bond. It covers cases of atom-atom energetically stabilized links, from weak van der Waals interactions, through stronger Lewis acid–Lewis base interactions up to covalent bonds. The location of bond paths also allows interpreting mechanisms of interactions and, in general, of chemical reactions. The Quantum Theory of Atoms in Molecules (QTAIM) results are mainly presented here; however they are supported by other approaches as, for example, the Natural Bond Orbitals (NBO) method or the σ-hole concept. The most important orbital-orbital interactions determined from the NBO method and characterizing different types of interactions are presented. The analysis of the distribution of the electron charge density is also performed here for numerous systems; this is shown that the regions of the concentration and depletion of the electron density coincide with the regions of the negative and positive regions of the electrostatic potential. The role of the analysis of the laplacian of the electron density is shown on the basis of numerous interactions.

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Acknowledgments

Financial support comes from Eusko Jaurlaritza (GIC 07/85 IT-330-07) and the Spanish Office for Scientific Research (CTQ2011-27374). Technical and human support provided by Informatikako Zerbitzu Orokora - Servicio General de Informatica de la Universidad del Pais 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. The QTAIM calculations as well as the corresponding figures were performed with the use of the AIMAll program [88].

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Authors and Affiliations

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

    Sławomir J. Grabowski

  2. Basque Foundation for Science, IKERBASQUE, Maria Diaz de Haro 3, 48013, 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. LCC-CNRS, Toulouse, France

    Remi Chauvin

  2. LCC-CNRS, Toulouse, France

    Christine Lepetit

  3. Théorique, UMR 761, Laboratoire de Chimie, Paris, France

    Bernard Silvi

  4. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

    Esmail Alikhani

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Grabowski, S.J. (2016). What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution. In: Chauvin, R., Lepetit, C., Silvi, B., Alikhani, E. (eds) Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol 22. Springer, Cham. https://doi.org/10.1007/978-3-319-29022-5_15

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