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

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 CC triple bond is assessed by DFT calculations and a comparison with a series of cationic organic and organometallic reference systems.