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

Abstract

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.