The pseudo-π model of the induced magnetic field: fast and accurate visualization of shielding and deshielding cones in planar conjugated hydrocarbons and spherical fullerenes

Abstract

The induced magnetic fields originating from the π system of planar conjugated polycyclic hydrocarbons and spherical fullerenes are accurately reproduced by their corresponding hydrogen skeletal models (HSMs). Moreover, the individual contribution per molecular orbital is also reproduced unraveling simple symmetry rules related to canonical molecular orbitals. Hence, fast, handy and accurate 3D visualization of shielding and deshielding cones is realized, enabling the interpretation of global and local π aromaticity and antiaromaticity of PAHs and spherical species in a simple and concise manner to facilitate further interpretations of large sized hydrocarbon systems.