Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds

Chem Commun (Camb). 2006 Oct 1:(37):3912-4. doi: 10.1039/b607906g. Epub 2006 Aug 8.

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.