Nature Communications (Aug 2021)

Real space electron delocalization, resonance, and aromaticity in chemistry

  • Leonard Reuter,
  • Arne Lüchow

DOI
https://doi.org/10.1038/s41467-021-25091-8
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 8

Abstract

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The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by investigating saddle points of the all-electron probability density.