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

The pseudo-pi model yields current densities and induced magnetic fields that mimic the pi-component, allowing investigations of large molecular structures, whether they are planar or not, at a low computational cost but with high accuracy. Herein the pi-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 C-2016 and C-2196) were computed using the pseudo-pi model with the gauge-including magnetically induced currents method. Additionally, we provide a way to determine the pi-component of the ring-current strengths, which can be used for assessing the aromatic character of large carbon molecules.

Automated summary

The pseudo-pi model is used to calculate the current densities and induced magnetic fields of large planar and nonplanar molecules, providing a way to assess the aromatic character of large carbon molecules by determining the pi-component of the ring-current strengths.