Visualisation of counter-rotating ring currents in kekulene
- 19 March 2001
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 7,p. 659-660
- https://doi.org/10.1039/b009763m
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.Keywords
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