DFT calculations on [6.8]cyclacenes and CpCo-capped [4.8]cyclacenes |
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| Authors: | Esser Birgit Raskatov Jevgenij A Gleiter Rolf |
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| Affiliation: | Organisch-Chemisches Institut der Universit?t Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany. |
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| Abstract: | Two different types of cyclacenes, utilizing eight-membered and six-/four-membered rings as building blocks ([6.8](n) and CpCo-capped [4.8](n)cyclacenes), have been theoretically investigated with respect to their geometries, relative energies, and magnetic properties (aromaticity). |
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