Title: Efficient mapping of ring currents in fullerenes and other curved carbon networks
Authors: Soncini, Alessandro ×
Viglione, RG
Zanasi, R
Fowler, PW
Jenneskens, LW #
Issue Date: Jan-2006
Publisher: Elsevier france-editions scientifiques medicales elsevier
Series Title: Comptes rendus chimie vol:9 issue:7-8 pages:1085-1093
Abstract: Ring-current aromaticity of icosahedral C-120 archimedene is probed at the ipsocentric/6-31G* level by direct mapping of the current density induced in its 4-, 6- and 10-sided faces by perpendicular magnetic fields. In contrast to planar phenylene analogues, the 4-faces (and only those faces) support global pi ring currents: intense., paratropic (antiaromatic), stronger on the cage interior. The results validate a simple pseudo-pi hydrogen-cluster model for curved carbon networks. Its application to [60]- and [70]fullerenes shows dominant paratropic ring currents in pentagons militating against attribution of global aromaticity. Application to octahedral derivatives C60X12, shows eight 'aromatised' hexagonal rings.
ISSN: 1631-0748
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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