Visualisation of counter-rotating ring currents in kekulene

Abstract

Current-density maps for kekulene 1 computed using an ab initio all-electron distributed-origin method show global diamagnetic and paramagnetic circulations around outer and inner perimeters (‘rim’ and ‘hub’), subsuming six local benzenoid diamagnetic π circulations, in qualitative agreement with the Hückel–London π model, but in contradiction of an [18]-in-[30] concentric-annulene description of 1.