Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds.
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.
Dierker
Gereon
G
Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149, Münster, Germany. erker@uni-muenster.de
Kehr
Gerald
G
Fröhlich
Roland
R
Erker
Gerhard
G
Grimme
Stefan
S