Interplay Between Planar and Spherical Aromaticity: Shielding Cone Behavior in Dual Planar-Planar, Planar-Spherical and Spherical-Spherical Aromatics.

Abstract

The shielding cone concept is one of the most characteristic aspects of planar aromatic species. Herein, we explored how two neighbor aromatic moieties behave as dual planar-planar, planar-spherical, and spherical-spherical species given by biphenyl, [PhCB11 H11 ]- , and [CB11 H11 ]2 2- , respectively. Our results show two separate aromatic regimes given by Clar's sextet and spherical aromatic states, with independent shielding cones sharing shielding regions of moderate strength, which can be extended for networks involving multiple independent aromatic states.