Title: Aromaticity of ring carbo-mers of [N]annulenes and [N]cycloalkanes
Authors: Soncini, Alessandro
Fowler, Patrick W ×
Lepetit, Christine
Chauvin, Remi #
Issue Date: 2008
Publisher: Royal soc chemistry
Series Title: Physical Chemistry Chemical Physics vol:10 issue:7 pages:957-964
Abstract: Maps of current density induced by a perpendicular external magnetic field are calculated at the ipsocentric CTOCD-DZ/6-31G**//B3PW91/6-31G** level for ring carbo-mers of [N]-annulenes (closed-shell singlet states of C3NHNq, N = 3 to 7, with q = -1, 0, +1, 0, -1, respectively, and also the triplet ground state for N = 4) and of [N]-cycloalkanes (C3NH2N, N = 3, 4, 5). Strong four-electron diatropic ring currents indicate conventional pi aromaticity for all the singlet and triplet carbo-[N]annulenes studied, with the exception of C12H4, where instead the strong two-electron paratropic ring current is the signature of pi antiaromaticity. The carbo-[N]cycloalkanes (also known as [N]pericyclynes) show only localized pi currents, consistent with non-aromaticity. There is no indication of a 'homo-aromatic' ring current attributable to the in-plane p orbitals of the inserted C-2 units in any of the maps. Consequences for the interpretation of ELF (electron localisation function) populations are discussed.
ISSN: 1463-9076
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science