American Chemical Society
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Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo‑π Model

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journal contribution
posted on 2021-06-23, 18:40 authored by Mesías Orozco-Ic, Maria Dimitrova, Jorge Barroso, Dage Sundholm, Gabriel Merino
The pseudo-π model yields current densities and induced magnetic fields that mimic the π-component, allowing investigations of large molecular structures, whether they are planar or not, at a low computational cost but with high accuracy. Herein the π-contribution to the magnetically induced current densities and induced magnetic fields of large planar molecules and nonplanar molecules (such as [10]­cyclophenacene and chiral toroidal nanotubes C2016 and C2196) were computed using the pseudo-π model with the gauge-including magnetically induced currents method. Additionally, we provide a way to determine the π-component of the ring-current strengths, which can be used for assessing the aromatic character of large carbon molecules.