Citation
E. Steiner et al., Visualisation of counter-rotating ring currents in kekulene, CHEM COMMUN, (7), 2001, pp. 659-660
Citations number
22
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345
→ ACNP
Issue
7
Year of publication
2001
Pages
659 - 660
Database
ISI
SICI code
1359-7345(2001):7<659:VOCRCI>2.0.ZU;2-B
Abstract
Current-density maps for kekulene 1 computed using an ab initio all-electro
n distributed-origin method show global diamagnetic and paramagnetic circul
ations around outer and inner perimeters ('rim' and 'hub'), subsuming six l
ocal benzenoid diamagnetic pi circulations, in qualitative agree ment with
the Huckel-London pi model, but in contradiction of an [18]-in-[30] concent
ric-annulene description of 1.