Title: Magnetic response of dithiin molecules: is there anti-aromaticity in nature?
Authors: Pelloni, S ×
Faglioni, F
Soncini, Alessandro
Ligabue, A
Lazzeretti, P #
Issue Date: Jan-2003
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:375 issue:5-6 pages:583-590
Abstract: Ab initio current density formalism is used to investigate the response to external magnetic fields of the only known naturally occurring moieties which are formally anti-aromatic, i.e., dithiines. Magnetic susceptibility, nuclear shielding constants, and the topology of induced current densities indicate that although these molecules satisfy Huckel's rule for being anti-aromatic, they are not. In chiral dithiines, the multipolar expansion of the response contains non-vanishing anapole terms associated with 'spinning cuff' current lines. (C) 2003 Elsevier Science B.V. All rights reserved.
ISSN: 0009-2614
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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