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
*
Author to whom correspondence should be addressed.
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)
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
Figure 1
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).
Scifeed alert for new publications
Never miss any articles matching your research from any publisher- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Share & Cite This Article
MDPI and ACS Style
Politzer, P.; Murray, J.S. σ-Hole Interactions: Perspectives and Misconceptions. Crystals 2017, 7, 212.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.
Related Articles
Article Metrics
Comments
[Return to top]
Crystals
EISSN 2073-4352
Published by MDPI AG, Basel, Switzerland
RSS
E-Mail Table of Contents Alert