Benzannelated annulenes -12. : Theoretical study of geometries and 1H chemical shifts of benzannelated [14] annulenes |
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Authors: | Helmut Vogler Reginald H Mitchell |
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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 |
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Abstract: | The geometries and the 1H chemical shifts of dihydropyrene and its benzannelated derivatives – have been studied by means of semiempirical quantum chemical procedures. The calculated bond lengths of and proton shifts of – are in good accord with the corresponding experimental values. We show that monobenzannelation in – causes considerable bond length alternation in the 14] perimeter and hence reduced diatropocity. The same is true for the phenanth-fused dibenzannelated compounds and . On the other hand we report evidence that anth-fused dibenzannelated dihydropyrenes , , and should be characterized by symmetric geometrical structures without significant bond length alternation thus leading to enhanced diatropicity. |
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