Abstract
AbstractVinyl or isopropenyl substituents can be used to indicate anisotropy effects in the surroundings of benzenoid hydrocarbons by experiments together with APUDI model and ab initio GIAO MO calculations from the difference in geminal proton splittings of the olefinic substituents. Geometry optimizations as a function of the torsional angle between substituents and aromatic planes were performed in two polarized basis sets for the HF, B3LYP and MP2 methods. Calculated splittings range between −0.70 and 0.48 ppm. Comparison with experimental 1H NMR shifts does not lead precisely to the determination of the experimentally apparent effective torsional angle. Copyright © 2005 John Wiley & Sons, Ltd.
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