Sigma/pi versus pi/pi conjugation: DFT studies on oligocyclopropenones and related systems |
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| Authors: | Werz Daniel B Düfert Alexander |
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| Institution: | Institut für Organische und Biomolekulare Chemie der Georg-August-Universit?t G?ttingen, G?ttingen, Germany. dwerz@gwdg.de |
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| Abstract: | DFT studies on oligocyclopropenones and related systems 5(n)-9(n) are reported. A strong sigma/pi interaction between the pi system and the sigma framework of the three-membered rings is observed in almost all cases, leading to a perpendicular arrangement of the pi systems in the most favored conformation. Also the shape of cyclic congeners is strongly influenced by sigma/pi interactions. |
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