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.
Steiner E., Fowler P.W., Jenneskens L.W., Acocella A. (2001). Visualisation of counter-rotating ring currents in kekulene. CHEMICAL COMMUNICATIONS, 7, 659-660 [10.1039/b009763m].
Visualisation of counter-rotating ring currents in kekulene
Acocella A.
2001
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.File in questo prodotto:
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