The magnetically induced current density of the [12]infinitene dianion

Abstract

The magnetically induced current–density susceptibility (MICD) of the [12]infinitene dianion and the induced magnetic field around it have been calculated at the density functional theory level. Separation of the MICD into diatropic and paratropic contributions shows that the MICD is dominated by the diatropic contribution in contrast to the notion that it is antiaromatic, which was reported in a recently published article. The MICD of the [12]infinitene dianion exhibits several through-space MICD pathways, whereas it sustains only weak local paratropic current-density contributions. We identified four main current-density pathways of which two are similar to the ones for neutral [12]infinitene. It is difficult to judge from calculations of the nucleus independent shielding constants and the induced magnetic field around the [12]infinitene dianion whether it sustains diatropic or paratropic ring currents.