1988
DOI: 10.1002/ange.19881000224
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Die Strukturen von 1H-Cyclopropabenzol und seinem 1,1-Bis(triisopropylsilyl)-Derivat

Abstract: Für π‐Elektronendelokalisierung im Benzolring trotz Anellierung eines Cyclopropenrings sprechen die röntgenographisch bestimmten Strukturen der Titelverbindungen 1a und 1b. Darüber hinaus findet man in beiden trotz der sehr sperrigen Substituenten von 1b praktisch gleiche Bindungslängen und ‐winkel. Das Cyclopropabenzolgerüst ist in beiden Verbindungen nicht planar, wobei sich‐ aus sterischen Gründen – die Art der Symmetrieerniedrigung in 1a und 1b unterscheidet.

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Cited by 15 publications
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“…This,12b and similar,11a levels of theory were shown to reproduce well the geometries of systems of the type discussed here. To further test this, we have optimized the structures of cyclopropabenzene, cyclobutabenzene, [1,2][3,4]-bicyclobutabenzene, tricyclobutabenzene, and triphenylene under the B3LYP/6-31G* theoretical level and compared the calculated geometries to X-ray and neutron diffraction data …”
Section: Introductionmentioning
confidence: 99%
“…This,12b and similar,11a levels of theory were shown to reproduce well the geometries of systems of the type discussed here. To further test this, we have optimized the structures of cyclopropabenzene, cyclobutabenzene, [1,2][3,4]-bicyclobutabenzene, tricyclobutabenzene, and triphenylene under the B3LYP/6-31G* theoretical level and compared the calculated geometries to X-ray and neutron diffraction data …”
Section: Introductionmentioning
confidence: 99%