Title: Ring-current signatures in shielding-density maps
Authors: Soncini, Alessandro ×
Fowler, PW
Lazzeretti, P
Zanasi, R #
Issue Date: Jan-2005
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:401 issue:1-3 pages:164-169
Abstract: Shielding-density functions interpret nuclear magnetic shieldings point-wise, through the Biot-Savart law. For aromatic, anti-aromatic, and non-aromatic pi-systems (benzene, cyclooctatetraene, borazine), the characteristic pattern of current density leads to a distinctive map for the pi-contribution to the perpendicular components of H-1 shielding-density. Hence, global and localised currents have distinguishable signatures, dependent on separation between outward and return circulations in the current-density map. Aromatic, diatropic pi-current produces an intense deshielding ipso spike, weakly cancelled by a remote shielding ridge; paratropic anti-aromatic pi-current inverts these features; localised pi-currents produce cancelling shielding/deshielding spikes. Ring-currents also contribute characteristically to out-of-plane carbon shieldings. (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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