Conformational analysis and vibrational circular dichroism study of a chiral metallocene catalyst

Metallocene complexes are an important type of catalysts for several applications. In the present work, the Ziegler–Natta-catalyst dichloro[( S, S)-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)] zirconium(IV) is investigated using vibrational circular dichroism (VCD) spectroscopy and density functional theory (DFT) calculations. Furthermore the influence of a different central ion as well as different counterions is examined theoretically. From the comparison of the experimental and calculated VCD spectra, it is concluded that the metal ion acts as a placeholder whose function is just to keep the conformation of the ligand in a chiral shape.