Dan R. Denomme, Seth M. Dumbris, I. F. Dempsey Hyatt, Khalil A. Abboud, Ion Ghiviriga, and Lisa McElwee-White, Synthesis and Electronic Structure of Tetrakis(η3-phenylpropargyl)zirconium
Abstract : Tetrakis(η3-phenylpropargyl)zirconium (3) was synthesized from ZrCl4 and (phenylpropargyl)magnesium bromide. The crystallographically determined structure of 3 exhibits D2d symmetry, consistent with the 1H and 13C NMR spectra. The electronic structure of 3 was analyzed using DFT calculations, and a HOMO−LUMO gap of 5.3 eV was calculated. The η3 coordination of the propargyl ligands and steric hindrance around the Zr center prevent the coordination of additional ligands, resulting in a homoleptic complex.