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Crystals 2017, 7(7), 212; doi:10.3390/cryst7070212

σ-Hole Interactions: Perspectives and Misconceptions

Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
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Academic Editor: Sławomir J. Grabowski
Received: 4 June 2017 / Revised: 21 June 2017 / Accepted: 22 June 2017 / Published: 12 July 2017
(This article belongs to the Special Issue Analysis of Halogen and Other σ-Hole Bonds in Crystals)
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Abstract

After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-rich” regions and positive potentials to “electron-poor” ones; (2) The electrostatic potential in a given region is determined not only by the electrons and nuclei in that region, but also by those in other portions of the molecule, especially neighboring ones; (3) A σ-hole is a region of lower electronic density on the extension of a covalent bond, not an electrostatic potential; (4) Noncovalent interactions are between positive and negative regions, which are not necessarily associated with specific atoms, so that “close contacts” between atoms do not always indicate the actual interactions. View Full-Text
Keywords: σ-holes; noncovalent interactions; electrostatic potential; close contacts σ-holes; noncovalent interactions; electrostatic potential; close contacts
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Politzer, P.; Murray, J.S. σ-Hole Interactions: Perspectives and Misconceptions. Crystals 2017, 7, 212.

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