Anion-π interactions and positive electrostatic potentials of N-heterocycles arise from the positions of the nuclei, not changes in the π-electron distribution

We show that the positive electrostatic potentials and molecular quadrupole moments characteristic of π-acidic azines, which underlie the ability of these rings to bind anions above their centres, arise from the position of nuclear charges, not changes in the π-electron density distribution.

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2014-10, Vol.50 (76), p.11118-11121
Hauptverfasser: Wheeler, Steven E, Bloom, Jacob W G
Format: Artikel
Sprache:eng
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Zusammenfassung:We show that the positive electrostatic potentials and molecular quadrupole moments characteristic of π-acidic azines, which underlie the ability of these rings to bind anions above their centres, arise from the position of nuclear charges, not changes in the π-electron density distribution.
ISSN:1359-7345
1364-548X
DOI:10.1039/c4cc05304d