
doi: 10.1039/b009763m
handle: 11585/872305
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 Huckel–London π model, but in contradiction of an [18]-in-[30] concentric-annulene description of 1.
ring currents, quantum mechanics, cyclic polyacene
ring currents, quantum mechanics, cyclic polyacene
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