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Benzannelated annulenes -12. : Theoretical study of geometries and 1H chemical shifts of benzannelated [14] annulenes
Authors:Helmut Vogler  Reginald H Mitchell
Institution:Max-Planck-Institut für medizinische Forschung, Abteilung Organische Chemie, Jahnstr. 29, D-6900 HeidelbergWest Germany;Department of Chemistry, University of Victoria, Victoria, British Columbia V8W 2Y2 Canada
Abstract:The geometries and the 1H chemical shifts of dihydropyrene 1 and its benzannelated derivatives 28 have been studied by means of semiempirical quantum chemical procedures. The calculated bond lengths of 1 and proton shifts of 15 are in good accord with the corresponding experimental values. We show that monobenzannelation in 24 causes considerable bond length alternation in the 14] perimeter and hence reduced diatropocity. The same is true for the phenanth-fused dibenzannelated compounds 4 and 7. On the other hand we report evidence that anth-fused dibenzannelated dihydropyrenes 5, 6, and 8 should be characterized by symmetric geometrical structures without significant bond length alternation thus leading to enhanced diatropicity.
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