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Title: Critique of the multipath model fo (1)J(C,C) nuclear spin-spin coupling via electron current induced by C-13 nuclear magnetic dipoles
Authors: Soncini, Alessandro ×
Lazzeretti, P #
Issue Date: Jan-2006
Publisher: Wiley-v c h verlag gmbh
Series Title: Chemphyschem vol:7 issue:3 pages:679-684
Abstract: Maps of ob initio electronic current density induced by the permanent magnetic dipole moment of C-13 are reported for three saturated hydrocarbons: ethane, cyclopropane, and bicyclobutane. The plots are interpreted via the Biot-Savart low of classical electromagnetic theory by analysing the effects of the magnetic field induced by the current distribution at the site of spin-coupled carbon nuclei. It is shown that, within the proposed model, the significant variation in magnitude and sign of (1)J(C,C) characterising these three molecules can be related to different topological features of the current density vector field. The general pattern can be rationalised in terms of orbital hybridisation of the coupled carbon atoms: (1)J(C,C) does not appear to be significantly affected by the multipath coupling processes usually suggested in the literature.
URI: 
ISSN: 1439-4235
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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