Title: Non-linear ring currents: effect of strong magnetic fields on pi-electron circulation
Authors: Soncini, Alessandro ×
Fowler, PW #
Issue Date: Jan-2004
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:400 issue:1-3 pages:213-220
Abstract: Finite-field calculations of non-linear induced current density in representative [4n + 2] and [4n] pi systems, benzene and flat cyclo-octatetraene (COT), show that a strong uniform perpendicular magnetic field enhances benzene pi-diatropicity and decreases COT pi-paratropicity. The non-linear current is stronger by two orders of magnitude in COT, but still small: at 1a(0) height and in a field of 25 T. third-order effects contribute -5 ppm to the first-order pi ring current. Classical arguments based on radial contraction of charge density rationalise the non-linear response of benzene, but that of COT depends on a specific orbital-rotation effect, characteristic of paratropic pi systems. (C) 2004 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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