title: A comparison of low and high activity precatalysts: do the calculated energy barriers during the self-metathesis reaction of 1-octene correlate with the precatalyst metathesis activity?
abstract: The self-metathesis reaction of 1-octene with several well-known Grubbs-type precatalysts and the new Z-selective Grubbs precatalyst were studied with molecular modeling. The obtained Gibbs-free energy values for all the steps during the productive metathesis of 1-octene were compared to the values obtained for some low catalytic activity precatalysts. Determining how the Gibbs-free energy values of highly active precatalysts compare to that of low catalytic activity precatalysts gave a deeper insight into the mechanism. The questionable correlation of the theoretically observed trends with those obtained experimentally does point to the need to be very cautious when making assumptions from theoretical results without a sufficiently large dataset.
authors.affiliation: Research Focus Area for Chemical Resource Beneficiation:, Catalysis and Synthesis Group, North-West University, Hoffmann Street, Potchefstroom, 2520, South Africa.
authors.forename: Frans T I
authors.initials: FT
authors.lastname: Marx
authors.forename: Johan H L
authors.initials: JH
authors.lastname: Jordaan
authors.forename: Gerhard
authors.initials: G
authors.lastname: Lachmann
authors.forename: Hermanus C M
authors.initials: HC
authors.lastname: Vosloo
keywords: 1-alkenes; Grubbs catalyst; Z-selective catalyst; density functional theory; olefin metathesis