Semi-empirical, ab initio and density functional calculations performed on the active intermediates (2-THF-CH2-Cp)2Zr+-CH3 and (3-THF-CH2-Cp)2Zr+-CH3 indicate that the former is more stable as an intra-molecular complex by up to 21.6 kcal mol–1 and is, therefore, a less efficient catalyst for olefin polymerisation.
E. A. H. Griffiths, I. R. Gould and S. Ramdas, Chem. Commun., 1998, 2177 DOI: 10.1039/A801673I
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