σ-Hole Interactions: Perspectives and Misconceptions
AbstractAfter 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
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Politzer, P.; Murray, J.S. σ-Hole Interactions: Perspectives and Misconceptions. Crystals 2017, 7, 212.
Politzer P, Murray JS. σ-Hole Interactions: Perspectives and Misconceptions. Crystals. 2017; 7(7):212.Chicago/Turabian Style
Politzer, Peter; Murray, Jane S. 2017. "σ-Hole Interactions: Perspectives and Misconceptions." Crystals 7, no. 7: 212.
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