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

: Merten, C.; Amkreutz, M.; Hartwig, A.


Journal of Molecular Structure 970 (2010), Nr.1-3, S.101-105
ISSN: 0022-2860
ISSN: 0166-1280
Fraunhofer IFAM ()

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.