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Vinyl 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 À0.70 and 0.48 ppm. Comparison with experimental 1 H NMR shifts does not lead precisely to the determination of the experimentally apparent effective torsional angle.
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
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