Is the metallocene (3-THF-CH2-Cp)2ZrCl2 a better catalyst than the corresponding 2-THF derivative for olefin polymerisation? A molecular modelling study
Abstract
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.