Title: Electric-field perturbations of ring currents in pi systems
Authors: Soncini, Alessandro ×
Fowler, PW
Zerbetto, F #
Issue Date: Jan-2005
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:405 issue:1-3 pages:136-141
Abstract: Ipsocentric distributed-gauge calculations are used to map differential ring currents induced in [4n+2] and [4n] pi systems by simultaneous application of an axial magnetic and electric field (field gradient). In benzene, electric fields and gradients produce stratified first-order pi ring currents, opposing/reinforcing the intrinsic diatropic current, according to the height profile of charge depletion/enhancement induced by the electric perturbation. In (planarised) cyclooctatetraene, action of a uniform electric field is similarly rationalised, but response to the (totally symmetric) field gradient is dominated by a specific orbital effect, closing/widening of the small HOMO-LUMO gap leading to reinforcement/reduction of the intrinsic paratropic current. (c) 2005 Elsevier 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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