Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds |
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| Authors: | Dierker Gereon Kehr Gerald Fröhlich Roland Erker Gerhard Grimme Stefan |
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| Affiliation: | Organisch-Chemisches Institut, Universit?t Münster, Corrensstrasse 40, 48149, Münster, Germany. erker@uni-muenster.de |
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| Abstract: | Bis(cyclopropylethynyl)zirconocene shows a bisected conformation in the crystal: the magnitude of the stabilizing conjugation of the Cp2Zr Lewis acid centre with the cyclopropyl substituent across the connecting C[triple bond]C triple bond is assessed by DFT calculations and a comparison with a series of cationic organic and organometallic reference systems. |
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