A many-electron perspective on aromaticity: investigating delocalization using probability density analysis

Physical Chemistry Chemical Physics, vol. 28, pp. 18354–18365

Abstract

, to study aromaticity, providing a real-space perspective. Building on previous work deriving and generalizing Hückel's rule from the antisymmetry of the wave function, the electron delocalization in σ- and π-aromatic as well as antiaromatic systems is investigated. We uncover characteristic many-electron rotations, resembling the cyclic electronic delocalization associated with aromaticity. For the systems considered, aromatic compounds display independent same-spin rotations that are unaffected by the opposite-spin, whereas antiaromatic compounds exhibit coupled rotations involving opposite-spin electrons.

Authors 3

1. Hannah Louise Schulz Aachen Institute of Physical Chemistry Theoretical Chemistry Group

   RWTH Aachen University

   Affiliation as printed

   Theoretical Chemistry Group, Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany

2. Michel V. Heinz Aachen Institute of Physical Chemistry Theoretical Chemistry Group

   RWTH Aachen University

   Affiliation as printed

   Theoretical Chemistry Group, Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany

3. Arne Lüchow Aachen Institute of Physical Chemistry Theoretical Chemistry Group

   RWTH Aachen University

   Affiliation as printed

   Theoretical Chemistry Group, Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany