Author:
Politzer Peter,Murray Jane
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.
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering
Reference81 articles.
1. Workshop on Modeling Interactions in Biomolecules II, Prague, 5–9 September 2005http://physics.mff.cuni.cz/kchfo/workshop05/
2. Halogen bonding: the σ-hole
3. XXVIII.—On the iodide of iodammonium
4. The action of the halogens on the methylamines;Remsen;Am. Chem. J.,1896
5. ULTRAVIOLET ABSORPTION BANDS OF IODINE IN AROMATIC HYDROCARBONS
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