Aromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins†
Abstract
Magnetically induced current densities and strengths of currents passing through selected bonds have been calculated for monophosphorous [28]hexaphyrin ((PO)[28]hp) and for bisphosphorous [30]hexaphyrin ((PO)2[30]hp) at the density functional theory level using our gauge-including magnetically induced current (GIMIC) approach. The current-density calculations yield quantitative information about electron-delocalization pathways and aromatic properties of singly Möbius twisted hexaphyrins. The calculations confirm that (PO)[28]hp sustains a strong diatropic ring current (susceptibility) of 15 nA T−1 and can be considered aromatic, whereas (PO)2[30]hp is antiaromatic as it sustains a paratropic ring current of −10 nA T−1. Numerical integration of the current density passing through selected bonds shows that the current is generally split at the
- This article is part of the themed collection: Aromaticity, electron delocalisation, and related molecular properties